24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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

C64H62BN3O — CID 170546696

IUPAC24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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
SMILESCC(C)(C)c1ccc2c(c1)B1c3c(cc(-n4c5ccccc5c5ccc6c7ccccc7n(C78CC9CC(CC(C9)C7)C8)c6c54)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc1c43)O2
InChIInChI=1S/C64H62BN3O/c1-61(2,3)39-18-22-52-47(27-39)48-28-41(63(7,8)9)30-50-58(48)67(52)54-31-42(32-56-57(54)65(50)49-29-40(62(4,5)6)19-23-55(49)69-56)66-51-16-12-10-14-43(51)45-20-21-46-44-15-11-13-17-53(44)68(60(46)59(45)66)64-33-36-24-37(34-64)26-38(25-36)35-64/h10-23,27-32,36-38H,24-26,33-35H2,1-9H3
InChIKeyOJKNVAVGMIGEPV-UHFFFAOYSA-N
MW900.03 g/mol
LogP14.74
Rot. Bonds2

About 24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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

24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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 (PubChem CID 170546696) has the molecular formula C64H62BN3O and a molecular weight of 900.03 g/mol. Its IUPAC name is 24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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.

Molecular Properties

Compound Name24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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
PubChem CID170546696
Molecular FormulaC64H62BN3O
Molecular Weight900.03 g/mol
Exact Mass899.50
IUPAC Name24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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
SMILESCC(C)(C)c1ccc2c(c1)B1c3c(cc(-n4c5ccccc5c5ccc6c7ccccc7n(C78CC9CC(CC(C9)C7)C8)c6c54)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc1c43)O2
InChIInChI=1S/C64H62BN3O/c1-61(2,3)39-18-22-52-47(27-39)48-28-41(63(7,8)9)30-50-58(48)67(52)54-31-42(32-56-57(54)65(50)49-29-40(62(4,5)6)19-23-55(49)69-56)66-51-16-12-10-14-43(51)45-20-21-46-44-15-11-13-17-53(44)68(60(46)59(45)66)64-33-36-24-37(34-64)26-38(25-36)35-64/h10-23,27-32,36-38H,24-26,33-35H2,1-9H3
InChIKeyOJKNVAVGMIGEPV-UHFFFAOYSA-N
XLogP14.74
TPSA24.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.03
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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 with MolForge

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Related Compounds

1-(1-adamantyl)-9-(4,18-ditert-butyl-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)carbazole
CID 170546619
16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 170546537
N,N-bis(4-tert-butylphenyl)-9-(6,11,17-tritert-butyl-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)carbazol-1-amine
CID 170546600
24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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 174064971
11-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-5,17-ditert-butyl-8-(2,3,4,6-tetramethylphenyl)-14-(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 170546703
7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene
CID 171599963
11-[1,8-bis(1-adamantyl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-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 170546421
4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)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-nonaene
CID 170546530
24-[2-(1-adamantyl)-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanyl)phenyl]-6,11,17-tritert-butyl-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 174064960
6,11,17-tritert-butyl-24-propan-2-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 155637072
11,16,23,37,44,49-hexatert-butyl-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),6,9,11,13(55),14(19),15,17,21(54),22,24,27,32,35,37,39(52),41(46),42,44,47(53),48,50-tetracosaene
CID 156621673
6,11,17-tritert-butyl-24-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-11-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 177263576

Frequently Asked Questions

What is the IUPAC name of 24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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?
The IUPAC name of 24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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 170546696) is 24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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.
What is the SMILES notation for 24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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?
The canonical SMILES for 24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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 is CC(C)(C)c1ccc2c(c1)B1c3c(cc(-n4c5ccccc5c5ccc6c7ccccc7n(C78CC9CC(CC(C9)C7)C8)c6c54)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc1c43)O2.
What is the InChIKey of 24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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?
The InChIKey is OJKNVAVGMIGEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62BN3O/c1-61(2,3)39-18-22-52-47(27-39)48-28-41(63(7,8)9)30-50-58(48)67(52)54-31-42(32-56-57(54)65(50)49-29-40(62(4,5)6)19-23-55(49)69-56)66-51-16-12-10-14-43(51)45-20-21-46-44-15-11-13-17-53(44)68(60(46)59(45)66)64-33-36-24-37(34-64)26-38(25-36)35-64/h10-23,27-32,36-38H,24-26,33-35H2,1-9H3.
What are the key properties of 24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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?
24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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 has a molecular weight of 900.03 g/mol, XLogP of 14.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[12-(1-adamantyl)indolo[2,3-a]carbazol-11-yl]-6,11,17-tritert-butyl-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 is sourced from PubChem (CID 170546696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).