1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole

C59H58N4 — CID 155617153

IUPAC1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole
SMILES[C-]#[N+]c1cc2c3ccccc3n(-c3ccccc3)c2c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C59H58N4/c1-56(2,3)36-23-27-49-42(31-36)43-32-37(57(4,5)6)24-28-50(43)62(49)54-47(60-13)35-46-41-21-17-18-22-48(41)61(40-19-15-14-16-20-40)53(46)55(54)63-51-29-25-38(58(7,8)9)33-44(51)45-34-39(59(10,11)12)26-30-52(45)63/h14-35H,1-12H3
InChIKeyWKCUWJWYUSYMNT-UHFFFAOYSA-N
MW823.14 g/mol
LogP16.72
Rot. Bonds3

About 1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole

1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole (PubChem CID 155617153) has the molecular formula C59H58N4 and a molecular weight of 823.14 g/mol. Its IUPAC name is 1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole.

Molecular Properties

Compound Name1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole
PubChem CID155617153
Molecular FormulaC59H58N4
Molecular Weight823.14 g/mol
Exact Mass822.47
IUPAC Name1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole
SMILES[C-]#[N+]c1cc2c3ccccc3n(-c3ccccc3)c2c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C59H58N4/c1-56(2,3)36-23-27-49-42(31-36)43-32-37(57(4,5)6)24-28-50(43)62(49)54-47(60-13)35-46-41-21-17-18-22-48(41)61(40-19-15-14-16-20-40)53(46)55(54)63-51-29-25-38(58(7,8)9)33-44(51)45-34-39(59(10,11)12)26-30-52(45)63/h14-35H,1-12H3
InChIKeyWKCUWJWYUSYMNT-UHFFFAOYSA-N
XLogP16.72
TPSA19.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.14
LogP ≤ 516.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(3,6-ditert-butylcarbazol-9-yl)-2-isocyano-9-phenylcarbazole
CID 155617217
1,4-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole
CID 155617285
3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-4-isocyanobenzonitrile
CID 140877338
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
9-tert-butyl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489582
3,6-ditert-butyl-9-[3-(3,4-diisocyanophenyl)-9-phenylcarbazol-2-yl]carbazole
CID 140877467
2-tert-butyl-9-carbazol-9-yl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489622
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
2,7-bis(3,6-ditert-butylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 121355698
15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 176965488
12-(3-tert-butylphenyl)-11-phenylindolo[2,3-a]carbazole
CID 170268517
9-(4-tert-butylphenyl)-3,6-di(carbazol-9-yl)carbazole;3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-3-yl]carbazole;3,6-di(carbazol-9-yl)-9-(4-methylphenyl)carbazole
CID 158450509

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole?
The IUPAC name of 1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole (CID 155617153) is 1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole.
What is the SMILES notation for 1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole?
The canonical SMILES for 1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole is [C-]#[N+]c1cc2c3ccccc3n(-c3ccccc3)c2c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole?
The InChIKey is WKCUWJWYUSYMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58N4/c1-56(2,3)36-23-27-49-42(31-36)43-32-37(57(4,5)6)24-28-50(43)62(49)54-47(60-13)35-46-41-21-17-18-22-48(41)61(40-19-15-14-16-20-40)53(46)55(54)63-51-29-25-38(58(7,8)9)33-44(51)45-34-39(59(10,11)12)26-30-52(45)63/h14-35H,1-12H3.
What are the key properties of 1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole?
1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole has a molecular weight of 823.14 g/mol, XLogP of 16.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole is sourced from PubChem (CID 155617153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).