25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine

C72H50B2N6O — CID 163459295

IUPAC25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine
SMILESCC1CC=CC=C1N1c2ccccc2B2c3cc4c(nc3N(c3ccccc3)c3cc(-n5c6ccccc6c6ccccc65)cc1c32)Oc1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1
InChIInChI=1S/C72H50B2N6O/c1-47-24-14-19-37-60(47)80-64-41-23-18-36-57(64)73-58-46-59-72(75-71(58)79(51-31-12-5-13-32-51)65-42-52(43-66(80)69(65)73)78-61-38-20-15-33-54(61)55-34-16-21-39-62(55)78)81-68-45-53(76(48-25-6-2-7-26-48)49-27-8-3-9-28-49)44-67-70(68)74(59)56-35-17-22-40-63(56)77(67)50-29-10-4-11-30-50/h2-23,25-47H,24H2,1H3
InChIKeyBNFKJWPXNLEGDM-UHFFFAOYSA-N
MW1036.86 g/mol
LogP14.28
Rot. Bonds7

About 25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine

25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine (PubChem CID 163459295) has the molecular formula C72H50B2N6O and a molecular weight of 1036.86 g/mol. Its IUPAC name is 25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine.

Molecular Properties

Compound Name25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine
PubChem CID163459295
Molecular FormulaC72H50B2N6O
Molecular Weight1036.86 g/mol
Exact Mass1036.42
IUPAC Name25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine
SMILESCC1CC=CC=C1N1c2ccccc2B2c3cc4c(nc3N(c3ccccc3)c3cc(-n5c6ccccc6c6ccccc65)cc1c32)Oc1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1
InChIInChI=1S/C72H50B2N6O/c1-47-24-14-19-37-60(47)80-64-41-23-18-36-57(64)73-58-46-59-72(75-71(58)79(51-31-12-5-13-32-51)65-42-52(43-66(80)69(65)73)78-61-38-20-15-33-54(61)55-34-16-21-39-62(55)78)81-68-45-53(76(48-25-6-2-7-26-48)49-27-8-3-9-28-49)44-67-70(68)74(59)56-35-17-22-40-63(56)77(67)50-29-10-4-11-30-50/h2-23,25-47H,24H2,1H3
InChIKeyBNFKJWPXNLEGDM-UHFFFAOYSA-N
XLogP14.28
TPSA40.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.86
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine with MolForge

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Related Compounds

25-carbazol-9-yl-N,N,18,22-tetraphenyl-12,28-dioxa-18,20,22-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaen-15-amine
CID 156680711
20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 159272798
30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine
CID 156680659
N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine
CID 177260327
18,32-di(carbazol-9-yl)-15,25,35-triphenyl-21,29-dioxa-15,25,35-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16(43),17,19,22,27,30,32,34(42),36,38,40-octadecaene;18-N,18-N,32-N,32-N,15,25,35-heptakis-phenyl-21,29-dioxa-15,25,35-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16(43),17,19,22,27,30,32,34(42),36,38,40-octadecaene-18,32-diamine;23-N,23-N,37-N,37-N,30-pentakis-phenyl-26,34-dioxa-20,30,40-triaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene-23,37-diamine;30-phenyl-26,34-dioxa-20,30,40-triaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 159638078
15,25-ditert-butyl-N,N,12,28-tetraphenyl-18,22-dioxa-12,20,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-9-amine
CID 156680664
15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-20-(5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164802365
(15,21-diphenyl-11-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaen-18-yl)-trimethylsilane;(15,21-diphenyl-11-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaen-18-yl)-triphenylsilane;5-N,5-N,11-N,11-N,8,14,22-heptakis-phenyl-17-triphenylsilyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine;trimethyl-(11,15,21-triphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22,24,26-dodecaen-18-yl)silane
CID 159006781
N,N,14-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 164807342
N,8,14-triphenyl-N-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 140856051
15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine
CID 161253766
11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine
CID 163580524

Frequently Asked Questions

What is the IUPAC name of 25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine?
The IUPAC name of 25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine (CID 163459295) is 25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine.
What is the SMILES notation for 25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine?
The canonical SMILES for 25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine is CC1CC=CC=C1N1c2ccccc2B2c3cc4c(nc3N(c3ccccc3)c3cc(-n5c6ccccc6c6ccccc65)cc1c32)Oc1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1ccccc1N2c1ccccc1.
What is the InChIKey of 25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine?
The InChIKey is BNFKJWPXNLEGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50B2N6O/c1-47-24-14-19-37-60(47)80-64-41-23-18-36-57(64)73-58-46-59-72(75-71(58)79(51-31-12-5-13-32-51)65-42-52(43-66(80)69(65)73)78-61-38-20-15-33-54(61)55-34-16-21-39-62(55)78)81-68-45-53(76(48-25-6-2-7-26-48)49-27-8-3-9-28-49)44-67-70(68)74(59)56-35-17-22-40-63(56)77(67)50-29-10-4-11-30-50/h2-23,25-47H,24H2,1H3.
What are the key properties of 25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine?
25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine has a molecular weight of 1036.86 g/mol, XLogP of 14.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 25-carbazol-9-yl-28-(6-methylcyclohexa-1,3-dien-1-yl)-N,N,12,22-tetraphenyl-18-oxa-12,20,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaen-15-amine is sourced from PubChem (CID 163459295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).