8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene

C58H37BN2 — CID 168759491

IUPAC8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)c3c(c2)c2cc(-c4ccccc4)cc(-c4ccccc4)c2n3B2c3ccccc3-n3c4ccc5ccccc5c4c4cccc2c43)cc1
InChIInChI=1S/C58H37BN2/c1-5-18-38(19-6-1)43-34-47(40-22-9-3-10-23-40)56-49(36-43)50-37-44(39-20-7-2-8-21-39)35-48(41-24-11-4-12-25-41)57(50)61(56)59-51-29-15-16-31-53(51)60-54-33-32-42-26-13-14-27-45(42)55(54)46-28-17-30-52(59)58(46)60/h1-37H
InChIKeyBNDVBJBYFJNFPQ-UHFFFAOYSA-N
MW772.76 g/mol
LogP13.68
Rot. Bonds5

About 8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene

8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene (PubChem CID 168759491) has the molecular formula C58H37BN2 and a molecular weight of 772.76 g/mol. Its IUPAC name is 8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene
PubChem CID168759491
Molecular FormulaC58H37BN2
Molecular Weight772.76 g/mol
Exact Mass772.30
IUPAC Name8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)c3c(c2)c2cc(-c4ccccc4)cc(-c4ccccc4)c2n3B2c3ccccc3-n3c4ccc5ccccc5c4c4cccc2c43)cc1
InChIInChI=1S/C58H37BN2/c1-5-18-38(19-6-1)43-34-47(40-22-9-3-10-23-40)56-49(36-43)50-37-44(39-20-7-2-8-21-39)35-48(41-24-11-4-12-25-41)57(50)61(56)59-51-29-15-16-31-53(51)60-54-33-32-42-26-13-14-27-45(42)55(54)46-28-17-30-52(59)58(46)60/h1-37H
InChIKeyBNDVBJBYFJNFPQ-UHFFFAOYSA-N
XLogP13.68
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.76
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 156881578
5,23-bis(3-phenylphenyl)-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;5,23-bis(4-phenylphenyl)-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;5,23-dinaphthalen-1-yl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;5,23-dinaphthalen-2-yl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
CID 159952247
CID 156881672
CID 156881672
6-phenyl-2,10,18-triaza-11-boranonacyclo[16.13.2.02,10.03,8.011,32.012,17.019,28.022,27.029,33]tritriaconta-1(32),3(8),4,6,12,14,16,19(28),20,22,24,26,29(33),30-tetradecaen-9-one
CID 167514272
11-naphthalen-1-yl-5,23-diphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene;11-naphthalen-2-yl-5,23-diphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 158321135
14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 158972005
5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 168759713
7-naphthalen-1-yl-2-phenylbenzo[c]carbazole
CID 130351033
4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
CID 156881585
5,11,17,23-tetraphenyl-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaene
CID 90069879
25-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-azaheptacyclo[14.12.1.02,11.05,10.012,29.017,22.023,28]nonacosa-2(11),3,5,7,9,12(29),13,15,17,19,21,23(28),24,26-tetradecaene
CID 121386184
26-phenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.112,16.132,36.02,22.05,21.06,11.019,23.024,51.029,33.030,50.031,47.041,46.020,53.040,52]tripentaconta-2(22),3,5(21),6,8,10,12,14,16(53),17,19,24,26,28(51),30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaene
CID 176826307

Frequently Asked Questions

What is the IUPAC name of 8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene?
The IUPAC name of 8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene (CID 168759491) is 8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene?
The canonical SMILES for 8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene is c1ccc(-c2cc(-c3ccccc3)c3c(c2)c2cc(-c4ccccc4)cc(-c4ccccc4)c2n3B2c3ccccc3-n3c4ccc5ccccc5c4c4cccc2c43)cc1.
What is the InChIKey of 8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene?
The InChIKey is BNDVBJBYFJNFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37BN2/c1-5-18-38(19-6-1)43-34-47(40-22-9-3-10-23-40)56-49(36-43)50-37-44(39-20-7-2-8-21-39)35-48(41-24-11-4-12-25-41)57(50)61(56)59-51-29-15-16-31-53(51)60-54-33-32-42-26-13-14-27-45(42)55(54)46-28-17-30-52(59)58(46)60/h1-37H.
What are the key properties of 8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene?
8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene has a molecular weight of 772.76 g/mol, XLogP of 13.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 168759491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).