N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine

C58H36BN3 — CID 156896396

IUPACN,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine
SMILESc1ccc2cc(N(c3cc4c5c(c3)N(c3ccc6ccccc6c3)c3cc6ccccc6cc3B5n3c5ccccc5c5cccc-4c53)c3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C58H36BN3/c1-4-15-40-30-45(27-24-37(40)12-1)60(46-28-25-38-13-2-5-16-41(38)31-46)48-35-52-51-22-11-21-50-49-20-9-10-23-54(49)62(58(50)51)59-53-33-43-18-7-8-19-44(43)34-55(53)61(56(36-48)57(52)59)47-29-26-39-14-3-6-17-42(39)32-47/h1-36H
InChIKeyAVNZYELAUBXQTN-UHFFFAOYSA-N
MW785.76 g/mol
LogP14.29
Rot. Bonds4

About N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine

N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine (PubChem CID 156896396) has the molecular formula C58H36BN3 and a molecular weight of 785.76 g/mol. Its IUPAC name is N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine.

Molecular Properties

Compound NameN,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine
PubChem CID156896396
Molecular FormulaC58H36BN3
Molecular Weight785.76 g/mol
Exact Mass785.30
IUPAC NameN,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine
SMILESc1ccc2cc(N(c3cc4c5c(c3)N(c3ccc6ccccc6c3)c3cc6ccccc6cc3B5n3c5ccccc5c5cccc-4c53)c3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C58H36BN3/c1-4-15-40-30-45(27-24-37(40)12-1)60(46-28-25-38-13-2-5-16-41(38)31-46)48-35-52-51-22-11-21-50-49-20-9-10-23-54(49)62(58(50)51)59-53-33-43-18-7-8-19-44(43)34-55(53)61(56(36-48)57(52)59)47-29-26-39-14-3-6-17-42(39)32-47/h1-36H
InChIKeyAVNZYELAUBXQTN-UHFFFAOYSA-N
XLogP14.29
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.76
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine with MolForge

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Related Compounds

12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene
CID 177096859
N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine
CID 140965898
13-naphthalen-2-yl-3-oxa-13,25-diaza-24-boradecacyclo[22.12.1.125,32.02,10.04,9.012,37.014,23.016,21.026,31.036,38]octatriaconta-1,4,6,8,10,12(37),14,16,18,20,22,26,28,30,32(38),33,35-heptadecaene
CID 168775861
13-naphthalen-2-yl-16-thia-1,13-diaza-2-boranonacyclo[16.14.1.12,14.03,12.05,10.022,33.023,32.024,29.017,34]tetratriaconta-3,5,7,9,11,14,17(34),18,20,22(33),23(32),24,26,28,30-pentadecaene
CID 177096882
16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene
CID 156896439
23,30-ditert-butyl-19-(3,5-diphenylphenyl)-N,N-diphenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaen-16-amine
CID 168776151
4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene
CID 168775924
14-N,14-N,34-N,34-N,11,31-hexakis-phenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene-14,34-diamine
CID 172507889
16,22-di(carbazol-9-yl)-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
CID 168775959
N,N-diphenyl-7-thia-14,35-diaza-1-boradecacyclo[17.16.1.12,6.120,24.08,13.015,36.025,34.027,32.014,38.035,37]octatriaconta-2(38),3,5,8,10,12,15,17,19(36),20,22,24(37),25,27,29,31,33-heptadecaen-17-amine
CID 174016521
12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene
CID 174140174
22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine
CID 174127040

Frequently Asked Questions

What is the IUPAC name of N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine?
The IUPAC name of N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine (CID 156896396) is N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine.
What is the SMILES notation for N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine?
The canonical SMILES for N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine is c1ccc2cc(N(c3cc4c5c(c3)N(c3ccc6ccccc6c3)c3cc6ccccc6cc3B5n3c5ccccc5c5cccc-4c53)c3ccc4ccccc4c3)ccc2c1.
What is the InChIKey of N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine?
The InChIKey is AVNZYELAUBXQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36BN3/c1-4-15-40-30-45(27-24-37(40)12-1)60(46-28-25-38-13-2-5-16-41(38)31-46)48-35-52-51-22-11-21-50-49-20-9-10-23-54(49)62(58(50)51)59-53-33-43-18-7-8-19-44(43)34-55(53)61(56(36-48)57(52)59)47-29-26-39-14-3-6-17-42(39)32-47/h1-36H.
What are the key properties of N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine?
N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine has a molecular weight of 785.76 g/mol, XLogP of 14.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,12-trinaphthalen-2-yl-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.04,9.013,30.023,28.029,31]hentriaconta-2,4,6,8,10,13,15,17(30),18,20,22(31),23,25,27-tetradecaen-15-amine is sourced from PubChem (CID 156896396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).