5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene

C59H52BN3 — CID 163631412

IUPAC5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(N4c5ccc(-c6ccccc6)cc5C5(C)CCc6ccccc6C45C)ccc1B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C59H52BN3/c1-39-35-54-56-55(36-39)62(45-28-26-43(27-29-45)57(2,3)4)53-38-46(30-31-50(53)60(56)49-23-15-16-24-52(49)61(54)44-20-11-8-12-21-44)63-51-32-25-42(40-17-9-7-10-18-40)37-48(51)58(5)34-33-41-19-13-14-22-47(41)59(58,63)6/h7-32,35-38H,33-34H2,1-6H3
InChIKeyHWJZGJSBQFDYCP-UHFFFAOYSA-N
MW813.90 g/mol
LogP13.31
Rot. Bonds4

About 5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene

5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene (PubChem CID 163631412) has the molecular formula C59H52BN3 and a molecular weight of 813.90 g/mol. Its IUPAC name is 5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene.

Molecular Properties

Compound Name5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene
PubChem CID163631412
Molecular FormulaC59H52BN3
Molecular Weight813.90 g/mol
Exact Mass813.43
IUPAC Name5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene
SMILESCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(N4c5ccc(-c6ccccc6)cc5C5(C)CCc6ccccc6C45C)ccc1B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C59H52BN3/c1-39-35-54-56-55(36-39)62(45-28-26-43(27-29-45)57(2,3)4)53-38-46(30-31-50(53)60(56)49-23-15-16-24-52(49)61(54)44-20-11-8-12-21-44)63-51-32-25-42(40-17-9-7-10-18-40)37-48(51)58(5)34-33-41-19-13-14-22-47(41)59(58,63)6/h7-32,35-38H,33-34H2,1-6H3
InChIKeyHWJZGJSBQFDYCP-UHFFFAOYSA-N
XLogP13.31
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.90
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene with MolForge

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Related Compounds

24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8-dimethyl-11,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaene
CID 166014479
27-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-14-tert-butyl-2,11-dimethyl-21-phenyl-24-(3-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene
CID 166014296
27-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11-dimethyl-20-phenyl-24-(4-phenylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene
CID 166013733
27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12,14,16(30),18(23),19,21,25(31),26,28-dodecaene
CID 166015189
17-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4-tert-butyl-8-(4-tert-butylphenyl)-14-dibenzothiophen-4-yl-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163901312
24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166014987
5-(5a,11a-dimethyl-6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-17-tert-butyl-14-(3-tert-butylphenyl)-8-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163892030
18-tert-butyl-24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-21-(3-tert-butylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166013615
14-tert-butyl-27-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2,11,21-trimethyl-24-(3-methylphenyl)-1,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.03,8.012,30.018,23.029,31]hentriaconta-3,5,7,12(30),13,15,18(23),19,21,25(31),26,28-dodecaene
CID 166014375
17-[4a,9a-dimethyl-6-(1H-pyrrol-2-yl)-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11-methyl-4-phenyl-8,14-diaza-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 163773123
24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-11-tert-butyl-3,8,18-trimethyl-21-(3-methylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene
CID 166013858
[24-(8-tert-butyl-6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,17-trimethyl-21-(4-methylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-11-yl]-trimethylsilane
CID 166014945

Frequently Asked Questions

What is the IUPAC name of 5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene?
The IUPAC name of 5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene (CID 163631412) is 5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene.
What is the SMILES notation for 5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene?
The canonical SMILES for 5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(N4c5ccc(-c6ccccc6)cc5C5(C)CCc6ccccc6C45C)ccc1B3c1ccccc1N2c1ccccc1.
What is the InChIKey of 5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene?
The InChIKey is HWJZGJSBQFDYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52BN3/c1-39-35-54-56-55(36-39)62(45-28-26-43(27-29-45)57(2,3)4)53-38-46(30-31-50(53)60(56)49-23-15-16-24-52(49)61(54)44-20-11-8-12-21-44)63-51-32-25-42(40-17-9-7-10-18-40)37-48(51)58(5)34-33-41-19-13-14-22-47(41)59(58,63)6/h7-32,35-38H,33-34H2,1-6H3.
What are the key properties of 5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene?
5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene has a molecular weight of 813.90 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6a,11a-dimethyl-8-phenyl-5,6-dihydrobenzo[a]carbazol-11-yl)-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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-nonaene is sourced from PubChem (CID 163631412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).