CID 157251634

C211H137AlF30N11O2 — CID 157251634

IUPAC—
SMILESCc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.FC(F)(F)c1cc(C(c2ccc(C(c3ccc(C(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc2c(c1)c1ncccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ncccc43)cc2)cc1
InChIInChI=1S/C49H22F30.C44H32N2.C36H24N2.C34H22N4.C26H20N2.C12H10O.C10H9NO.Al/c50-40(51,52)29-9-23(10-30(17-29)41(53,54)55)37(24-11-31(42(56,57)58)18-32(12-24)43(59,60)61)21-1-5-27(6-2-21)39(48(74,75)76,49(77,78)79)28-7-3-22(4-8-28)38(25-13-33(44(62,63)64)19-34(14-25)45(65,66)67)26-15-35(46(68,69)70)20-36(16-26)47(71,72)73;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-3-9-29-27(7-1)33-31(11-5-21-35-33)37(29)25-17-13-23(14-18-25)24-15-19-26(20-16-24)38-30-10-4-2-8-28(30)34-32(38)12-6-22-36-34;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-20,37-38H;1-32H;1-24H;1-22H;3-16H,1-2H3;1-9,13H;2-6,12H,1H3;/q;;;;;;;+2/p-2
InChIKeyAWKJKLWJZUXGBD-UHFFFAOYSA-L
MW3455.41 g/mol
LogP62.03
Rot. Bonds28

About CID 157251634

CID 157251634 (PubChem CID 157251634) has the molecular formula C211H137AlF30N11O2 and a molecular weight of 3455.41 g/mol.

Molecular Properties

Compound NameCID 157251634
PubChem CID157251634
Molecular FormulaC211H137AlF30N11O2
Molecular Weight3455.41 g/mol
Exact Mass3453.03
IUPAC Name—
SMILESCc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.FC(F)(F)c1cc(C(c2ccc(C(c3ccc(C(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc2c(c1)c1ncccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ncccc43)cc2)cc1
InChIInChI=1S/C49H22F30.C44H32N2.C36H24N2.C34H22N4.C26H20N2.C12H10O.C10H9NO.Al/c50-40(51,52)29-9-23(10-30(17-29)41(53,54)55)37(24-11-31(42(56,57)58)18-32(12-24)43(59,60)61)21-1-5-27(6-2-21)39(48(74,75)76,49(77,78)79)28-7-3-22(4-8-28)38(25-13-33(44(62,63)64)19-34(14-25)45(65,66)67)26-15-35(46(68,69)70)20-36(16-26)47(71,72)73;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-3-9-29-27(7-1)33-31(11-5-21-35-33)37(29)25-17-13-23(14-18-25)24-15-19-26(20-16-24)38-30-10-4-2-8-28(30)34-32(38)12-6-22-36-34;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-20,37-38H;1-32H;1-24H;1-22H;3-16H,1-2H3;1-9,13H;2-6,12H,1H3;/q;;;;;;;+2/p-2
InChIKeyAWKJKLWJZUXGBD-UHFFFAOYSA-L
XLogP62.03
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms255
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003455.41
LogP ≤ 562.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157251634?
The IUPAC name of CID 157251634 (CID 157251634) is not available.
What is the SMILES notation for CID 157251634?
The canonical SMILES for CID 157251634 is Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.FC(F)(F)c1cc(C(c2ccc(C(c3ccc(C(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1ccc2c(c1)c1ncccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ncccc43)cc2)cc1.
What is the InChIKey of CID 157251634?
The InChIKey is AWKJKLWJZUXGBD-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H22F30.C44H32N2.C36H24N2.C34H22N4.C26H20N2.C12H10O.C10H9NO.Al/c50-40(51,52)29-9-23(10-30(17-29)41(53,54)55)37(24-11-31(42(56,57)58)18-32(12-24)43(59,60)61)21-1-5-27(6-2-21)39(48(74,75)76,49(77,78)79)28-7-3-22(4-8-28)38(25-13-33(44(62,63)64)19-34(14-25)45(65,66)67)26-15-35(46(68,69)70)20-36(16-26)47(71,72)73;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-3-9-29-27(7-1)33-31(11-5-21-35-33)37(29)25-17-13-23(14-18-25)24-15-19-26(20-16-24)38-30-10-4-2-8-28(30)34-32(38)12-6-22-36-34;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;/h1-20,37-38H;1-32H;1-24H;1-22H;3-16H,1-2H3;1-9,13H;2-6,12H,1H3;/q;;;;;;;+2/p-2.
What are the key properties of CID 157251634?
CID 157251634 has a molecular weight of 3455.41 g/mol, XLogP of 62.03, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157251634 is sourced from PubChem (CID 157251634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).