6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile

C76H67BN5O2+ — CID 170671442

IUPAC6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile
SMILESCC(C)(C)c1cc2c3c(c1)Oc1ccc(-[n+]4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccc(C#N)cc6c6cc(C(C)(C)C)ccc65)c4)cc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1O2
InChIInChI=1S/C76H67BN5O2/c1-73(2,3)46-24-31-67-57(34-46)56-33-45(42-78)21-28-64(56)82(67)53-39-52(81-62-19-15-13-17-54(62)55-18-14-16-20-63(55)81)43-79(44-53)50-26-32-68-61(40-50)77-60-27-25-51(41-69(60)84-71-38-49(76(10,11)12)37-70(83-68)72(71)77)80-65-29-22-47(74(4,5)6)35-58(65)59-36-48(75(7,8)9)23-30-66(59)80/h13-41,43-44H,1-12H3/q+1
InChIKeyVPLOMNRDXCBDJP-UHFFFAOYSA-N
MW1093.22 g/mol
LogP17.04
Rot. Bonds4

About 6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile

6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile (PubChem CID 170671442) has the molecular formula C76H67BN5O2+ and a molecular weight of 1093.22 g/mol. Its IUPAC name is 6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile
PubChem CID170671442
Molecular FormulaC76H67BN5O2+
Molecular Weight1093.22 g/mol
Exact Mass1092.54
IUPAC Name6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile
SMILESCC(C)(C)c1cc2c3c(c1)Oc1ccc(-[n+]4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccc(C#N)cc6c6cc(C(C)(C)C)ccc65)c4)cc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1O2
InChIInChI=1S/C76H67BN5O2/c1-73(2,3)46-24-31-67-57(34-46)56-33-45(42-78)21-28-64(56)82(67)53-39-52(81-62-19-15-13-17-54(62)55-18-14-16-20-63(55)81)43-79(44-53)50-26-32-68-61(40-50)77-60-27-25-51(41-69(60)84-71-38-49(76(10,11)12)37-70(83-68)72(71)77)80-65-29-22-47(74(4,5)6)35-58(65)59-36-48(75(7,8)9)23-30-66(59)80/h13-41,43-44H,1-12H3/q+1
InChIKeyVPLOMNRDXCBDJP-UHFFFAOYSA-N
XLogP17.04
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.22
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile with MolForge

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Related Compounds

6-tert-butyl-9-[23-tert-butyl-36-(3-tert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-29-yl]carbazole-3-carbonitrile
CID 171436595
9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole
CID 167634808
4-(6,11-ditert-butyl-18-phenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaen-24-yl)benzonitrile
CID 155637393
3-[14-(4-tert-butyl-2-phenylphenyl)-11-carbazol-9-yl-5-(2-carbazol-9-yl-5-cyanophenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-yl]-4-carbazol-9-ylbenzonitrile
CID 169027340
18-tert-butyl-6,11-di(carbazol-9-yl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637419
17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169038304
9-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-yl]carbazole-3-carbonitrile
CID 174076395
18-tert-butyl-13,24-di(carbazol-9-yl)-11-methyl-15,21-dioxa-11-aza-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(27),23,25-dodecaene
CID 176626642
9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-17-yl]carbazole-3-carbonitrile
CID 174076403
9-[29-tert-butyl-36-(3,5-ditert-butylphenyl)-26-oxa-20-aza-33-boranonacyclo[18.17.1.121,25.02,7.08,13.014,19.027,32.034,38.033,39]nonatriaconta-1(38),2,4,6,8,10,12,14,16,18,21(39),22,24,27(32),28,30,34,36-octadecaen-23-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
CID 171436610
9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]phenyl]-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole-3-carbonitrile
CID 170526935
11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169038371

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile?
The IUPAC name of 6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile (CID 170671442) is 6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile is CC(C)(C)c1cc2c3c(c1)Oc1ccc(-[n+]4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccc(C#N)cc6c6cc(C(C)(C)C)ccc65)c4)cc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1O2.
What is the InChIKey of 6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile?
The InChIKey is VPLOMNRDXCBDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H67BN5O2/c1-73(2,3)46-24-31-67-57(34-46)56-33-45(42-78)21-28-64(56)82(67)53-39-52(81-62-19-15-13-17-54(62)55-18-14-16-20-63(55)81)43-79(44-53)50-26-32-68-61(40-50)77-60-27-25-51(41-69(60)84-71-38-49(76(10,11)12)37-70(83-68)72(71)77)80-65-29-22-47(74(4,5)6)35-58(65)59-36-48(75(7,8)9)23-30-66(59)80/h13-41,43-44H,1-12H3/q+1.
What are the key properties of 6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile?
6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile has a molecular weight of 1093.22 g/mol, XLogP of 17.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-9-[1-[11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-5-carbazol-9-ylpyridin-1-ium-3-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 170671442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).