lithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate

C244H185BBr5LiN18O4 — CID 159202779

IUPAClithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate
SMILESBrc1ccc2c(ccc3cc(-c4cnc5c(ccc6cccnc65)c4)ccc32)c1.Brc1ccc2c(ccc3cc(Br)ccc32)c1.Brc1ccc2ccccc2c1.Brc1cnc2c(ccc3cccnc32)c1.CC(C)OB(OC(C)C)OC(C)C.Cc1cnc2c(ccc3cccnc32)c1.N.O=C(Cc1ccccc1)c1ccccc1.[CH2-]CCC.[H]N=C(c1ccccc1)c1ccccc1.[Li+].c1ccc(-c2[nH]c3ccc4c5ccc(-c6cnc7c(ccc8cccnc87)c6)cc5ccc4c3c2-c2ccccc2)cc1.c1ccc(-c2c(-c3ccccc3)n(-c3ccc4ccccc4c3)c3ccc4c5ccc(-c6cnc7c(ccc8cccnc87)c6)cc5ccc4c23)cc1.c1ccc(C(=NNc2ccc3c(ccc4cc(-c5cnc6c(ccc7cccnc76)c5)ccc43)c2)c2ccccc2)cc1
InChIInChI=1S/C50H31N3.C40H25N3.C39H26N4.C26H15BrN2.C14H8Br2.C14H12O.C13H10N2.C13H11N.C12H7BrN2.C10H7Br.C9H21BO3.C4H9.Li.H3N/c1-3-11-33(12-4-1)46-47-44-24-21-38-28-37(40-29-39-18-17-34-16-9-27-51-48(34)49(39)52-31-40)20-23-42(38)43(44)25-26-45(47)53(50(46)35-13-5-2-6-14-35)41-22-19-32-10-7-8-15-36(32)30-41;1-3-8-25(9-4-1)36-37-34-18-16-29-22-28(31-23-30-14-13-27-12-7-21-41-39(27)40(30)42-24-31)15-17-32(29)33(34)19-20-35(37)43-38(36)26-10-5-2-6-11-26;1-3-8-26(9-4-1)37(27-10-5-2-6-11-27)43-42-34-18-20-36-31(24-34)15-14-30-22-29(17-19-35(30)36)33-23-32-16-13-28-12-7-21-40-38(28)39(32)41-25-33;27-22-8-10-24-19(14-22)5-4-18-12-17(7-9-23(18)24)21-13-20-6-3-16-2-1-11-28-25(16)26(20)29-15-21;15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;1-9-7-11-5-4-10-3-2-6-14-12(10)13(11)15-8-9;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-7(2)11-10(12-8(3)4)13-9(5)6;1-3-4-2;;/h1-31H;1-24,43H;1-25,42H;1-15H;1-8H;1-10H,11H2;2-8H,1H3;1-10,14H;1-7H;1-7H;7-9H,1-6H3;1,3-4H2,2H3;;1H3/q;;;;;;;;;;;-1;+1;
InChIKeyMSZCPEXGEFDELC-UHFFFAOYSA-N
MW3850.56 g/mol
LogP63.90
Rot. Bonds25

About lithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate

lithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate (PubChem CID 159202779) has the molecular formula C244H185BBr5LiN18O4 and a molecular weight of 3850.56 g/mol. Its IUPAC name is lithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate.

Molecular Properties

Compound Namelithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate
PubChem CID159202779
Molecular FormulaC244H185BBr5LiN18O4
Molecular Weight3850.56 g/mol
Exact Mass3843.10
IUPAC Namelithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate
SMILESBrc1ccc2c(ccc3cc(-c4cnc5c(ccc6cccnc65)c4)ccc32)c1.Brc1ccc2c(ccc3cc(Br)ccc32)c1.Brc1ccc2ccccc2c1.Brc1cnc2c(ccc3cccnc32)c1.CC(C)OB(OC(C)C)OC(C)C.Cc1cnc2c(ccc3cccnc32)c1.N.O=C(Cc1ccccc1)c1ccccc1.[CH2-]CCC.[H]N=C(c1ccccc1)c1ccccc1.[Li+].c1ccc(-c2[nH]c3ccc4c5ccc(-c6cnc7c(ccc8cccnc87)c6)cc5ccc4c3c2-c2ccccc2)cc1.c1ccc(-c2c(-c3ccccc3)n(-c3ccc4ccccc4c3)c3ccc4c5ccc(-c6cnc7c(ccc8cccnc87)c6)cc5ccc4c23)cc1.c1ccc(C(=NNc2ccc3c(ccc4cc(-c5cnc6c(ccc7cccnc76)c5)ccc43)c2)c2ccccc2)cc1
InChIInChI=1S/C50H31N3.C40H25N3.C39H26N4.C26H15BrN2.C14H8Br2.C14H12O.C13H10N2.C13H11N.C12H7BrN2.C10H7Br.C9H21BO3.C4H9.Li.H3N/c1-3-11-33(12-4-1)46-47-44-24-21-38-28-37(40-29-39-18-17-34-16-9-27-51-48(34)49(39)52-31-40)20-23-42(38)43(44)25-26-45(47)53(50(46)35-13-5-2-6-14-35)41-22-19-32-10-7-8-15-36(32)30-41;1-3-8-25(9-4-1)36-37-34-18-16-29-22-28(31-23-30-14-13-27-12-7-21-41-39(27)40(30)42-24-31)15-17-32(29)33(34)19-20-35(37)43-38(36)26-10-5-2-6-11-26;1-3-8-26(9-4-1)37(27-10-5-2-6-11-27)43-42-34-18-20-36-31(24-34)15-14-30-22-29(17-19-35(30)36)33-23-32-16-13-28-12-7-21-40-38(28)39(32)41-25-33;27-22-8-10-24-19(14-22)5-4-18-12-17(7-9-23(18)24)21-13-20-6-3-16-2-1-11-28-25(16)26(20)29-15-21;15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;1-9-7-11-5-4-10-3-2-6-14-12(10)13(11)15-8-9;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-7(2)11-10(12-8(3)4)13-9(5)6;1-3-4-2;;/h1-31H;1-24,43H;1-25,42H;1-15H;1-8H;1-10H,11H2;2-8H,1H3;1-10,14H;1-7H;1-7H;7-9H,1-6H3;1,3-4H2,2H3;;1H3/q;;;;;;;;;;;-1;+1;
InChIKeyMSZCPEXGEFDELC-UHFFFAOYSA-N
XLogP63.90
TPSA303.40 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms273
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003850.56
LogP ≤ 563.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze lithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate?
The IUPAC name of lithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate (CID 159202779) is lithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate.
What is the SMILES notation for lithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate?
The canonical SMILES for lithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate is Brc1ccc2c(ccc3cc(-c4cnc5c(ccc6cccnc65)c4)ccc32)c1.Brc1ccc2c(ccc3cc(Br)ccc32)c1.Brc1ccc2ccccc2c1.Brc1cnc2c(ccc3cccnc32)c1.CC(C)OB(OC(C)C)OC(C)C.Cc1cnc2c(ccc3cccnc32)c1.N.O=C(Cc1ccccc1)c1ccccc1.[CH2-]CCC.[H]N=C(c1ccccc1)c1ccccc1.[Li+].c1ccc(-c2[nH]c3ccc4c5ccc(-c6cnc7c(ccc8cccnc87)c6)cc5ccc4c3c2-c2ccccc2)cc1.c1ccc(-c2c(-c3ccccc3)n(-c3ccc4ccccc4c3)c3ccc4c5ccc(-c6cnc7c(ccc8cccnc87)c6)cc5ccc4c23)cc1.c1ccc(C(=NNc2ccc3c(ccc4cc(-c5cnc6c(ccc7cccnc76)c5)ccc43)c2)c2ccccc2)cc1.
What is the InChIKey of lithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate?
The InChIKey is MSZCPEXGEFDELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3.C40H25N3.C39H26N4.C26H15BrN2.C14H8Br2.C14H12O.C13H10N2.C13H11N.C12H7BrN2.C10H7Br.C9H21BO3.C4H9.Li.H3N/c1-3-11-33(12-4-1)46-47-44-24-21-38-28-37(40-29-39-18-17-34-16-9-27-51-48(34)49(39)52-31-40)20-23-42(38)43(44)25-26-45(47)53(50(46)35-13-5-2-6-14-35)41-22-19-32-10-7-8-15-36(32)30-41;1-3-8-25(9-4-1)36-37-34-18-16-29-22-28(31-23-30-14-13-27-12-7-21-41-39(27)40(30)42-24-31)15-17-32(29)33(34)19-20-35(37)43-38(36)26-10-5-2-6-11-26;1-3-8-26(9-4-1)37(27-10-5-2-6-11-27)43-42-34-18-20-36-31(24-34)15-14-30-22-29(17-19-35(30)36)33-23-32-16-13-28-12-7-21-40-38(28)39(32)41-25-33;27-22-8-10-24-19(14-22)5-4-18-12-17(7-9-23(18)24)21-13-20-6-3-16-2-1-11-28-25(16)26(20)29-15-21;15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)13;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;1-9-7-11-5-4-10-3-2-6-14-12(10)13(11)15-8-9;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-7(2)11-10(12-8(3)4)13-9(5)6;1-3-4-2;;/h1-31H;1-24,43H;1-25,42H;1-15H;1-8H;1-10H,11H2;2-8H,1H3;1-10,14H;1-7H;1-7H;7-9H,1-6H3;1,3-4H2,2H3;;1H3/q;;;;;;;;;;;-1;+1;.
What are the key properties of lithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate?
lithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate has a molecular weight of 3850.56 g/mol, XLogP of 63.90, 25 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;azane;N-(benzhydrylideneamino)-7-(1,10-phenanthrolin-3-yl)phenanthren-2-amine;2-bromonaphthalene;3-(7-bromophenanthren-2-yl)-1,10-phenanthroline;3-bromo-1,10-phenanthroline;butane;2,7-dibromophenanthrene;1,2-diphenylethanone;diphenylmethanimine;3-methyl-1,10-phenanthroline;1-naphthalen-2-yl-7-(1,10-phenanthrolin-3-yl)-2,3-diphenylnaphtho[2,1-e]indole;7-(1,10-phenanthrolin-3-yl)-2,3-diphenyl-1H-naphtho[2,1-e]indole;tripropan-2-yl borate is sourced from PubChem (CID 159202779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).