12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine

C88H81BN4 — CID 165165251

IUPAC12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(C)(C)C)cc4)ccc2n3-c2cc3c4c(c2)N2c5ccccc5C5(c6cccc(c62)B4c2cc(N(c4ccccc4)c4ccccc4)ccc2N3c2cccc(C(C)(C)C)c2)C2CC3CC(C2)CC5C3)cc1
InChIInChI=1S/C88H81BN4/c1-85(2,3)61-36-30-57(31-37-61)59-34-41-77-71(49-59)72-50-60(58-32-38-62(39-33-58)86(4,5)6)35-42-78(72)92(77)70-53-81-83-82(54-70)93-79-29-17-16-26-73(79)88(64-45-55-44-56(47-64)48-65(88)46-55)74-27-19-28-75(84(74)93)89(83)76-52-69(90(66-21-12-10-13-22-66)67-23-14-11-15-24-67)40-43-80(76)91(81)68-25-18-20-63(51-68)87(7,8)9/h10-43,49-56,64-65H,44-48H2,1-9H3
InChIKeyCQKMSLKNCDACJW-UHFFFAOYSA-N
MW1205.46 g/mol
LogP21.62
Rot. Bonds7

About 12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine

12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine (PubChem CID 165165251) has the molecular formula C88H81BN4 and a molecular weight of 1205.46 g/mol. Its IUPAC name is 12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine.

Molecular Properties

Compound Name12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine
PubChem CID165165251
Molecular FormulaC88H81BN4
Molecular Weight1205.46 g/mol
Exact Mass1204.66
IUPAC Name12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(C)(C)C)cc4)ccc2n3-c2cc3c4c(c2)N2c5ccccc5C5(c6cccc(c62)B4c2cc(N(c4ccccc4)c4ccccc4)ccc2N3c2cccc(C(C)(C)C)c2)C2CC3CC(C2)CC5C3)cc1
InChIInChI=1S/C88H81BN4/c1-85(2,3)61-36-30-57(31-37-61)59-34-41-77-71(49-59)72-50-60(58-32-38-62(39-33-58)86(4,5)6)35-42-78(72)92(77)70-53-81-83-82(54-70)93-79-29-17-16-26-73(79)88(64-45-55-44-56(47-64)48-65(88)46-55)74-27-19-28-75(84(74)93)89(83)76-52-69(90(66-21-12-10-13-22-66)67-23-14-11-15-24-67)40-43-80(76)91(81)68-25-18-20-63(51-68)87(7,8)9/h10-43,49-56,64-65H,44-48H2,1-9H3
InChIKeyCQKMSLKNCDACJW-UHFFFAOYSA-N
XLogP21.62
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.46
LogP ≤ 521.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-tert-butyl-9-(3-tert-butylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165215
9-(3-tert-butylphenyl)-5-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165235
6-tert-butyl-9-(3-carbazol-9-ylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165276
9-(3-tert-butylphenyl)-4-methylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165346
9-(3-tert-butylphenyl)-6-ethylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165367
5-tert-butyl-9-(2-methylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165319
5-dibenzofuran-4-yl-9-(3-phenylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165231
N,N-bis(4-tert-butylphenyl)-3-[17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-phenyl-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-nonaen-5-yl]aniline
CID 168844608
3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline
CID 169076576
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-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;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N,N-diphenyl-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-nonaen-11-amine;N,14-diphenyl-8-[4-(N-phenylanilino)phenyl]-N-(4-phenylphenyl)-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 158832231
9-phenyl-N,N-bis(4-phenylphenyl)-6-spiro[adamantane-2,9'-fluorene]-3'-ylcarbazol-3-amine
CID 156568218
15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,9,28,31-pentakis-phenyl-12-(3-phenylphenyl)-18-oxa-12,22,28-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(34),30,32-pentadecaen-25-amine
CID 164732764

Frequently Asked Questions

What is the IUPAC name of 12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine?
The IUPAC name of 12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine (CID 165165251) is 12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine.
What is the SMILES notation for 12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine?
The canonical SMILES for 12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine is CC(C)(C)c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C(C)(C)C)cc4)ccc2n3-c2cc3c4c(c2)N2c5ccccc5C5(c6cccc(c62)B4c2cc(N(c4ccccc4)c4ccccc4)ccc2N3c2cccc(C(C)(C)C)c2)C2CC3CC(C2)CC5C3)cc1.
What is the InChIKey of 12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine?
The InChIKey is CQKMSLKNCDACJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H81BN4/c1-85(2,3)61-36-30-57(31-37-61)59-34-41-77-71(49-59)72-50-60(58-32-38-62(39-33-58)86(4,5)6)35-42-78(72)92(77)70-53-81-83-82(54-70)93-79-29-17-16-26-73(79)88(64-45-55-44-56(47-64)48-65(88)46-55)74-27-19-28-75(84(74)93)89(83)76-52-69(90(66-21-12-10-13-22-66)67-23-14-11-15-24-67)40-43-80(76)91(81)68-25-18-20-63(51-68)87(7,8)9/h10-43,49-56,64-65H,44-48H2,1-9H3.
What are the key properties of 12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine?
12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine has a molecular weight of 1205.46 g/mol, XLogP of 21.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3,6-bis(4-tert-butylphenyl)carbazol-9-yl]-9-(3-tert-butylphenyl)-N,N-diphenylspiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]-5-amine is sourced from PubChem (CID 165165251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).