2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine

C56H40N2 — CID 166969654

IUPAC2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine
SMILESCC1CC=CC=C1c1ccc2c(c1Nc1ccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)cc1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C56H40N2/c1-36-16-5-6-19-40(36)46-35-34-45-44-22-9-13-27-50(44)56(48-25-11-7-20-42(48)43-21-8-12-26-49(43)56)54(45)55(46)57-38-32-30-37(31-33-38)41-24-15-29-52-53(41)47-23-10-14-28-51(47)58(52)39-17-3-2-4-18-39/h2-15,17-36,57H,16H2,1H3
InChIKeyUWRDBBMKZKUDIY-UHFFFAOYSA-N
MW740.95 g/mol
LogP14.52
Rot. Bonds5

About 2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine

2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine (PubChem CID 166969654) has the molecular formula C56H40N2 and a molecular weight of 740.95 g/mol. Its IUPAC name is 2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine.

Molecular Properties

Compound Name2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine
PubChem CID166969654
Molecular FormulaC56H40N2
Molecular Weight740.95 g/mol
Exact Mass740.32
IUPAC Name2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine
SMILESCC1CC=CC=C1c1ccc2c(c1Nc1ccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)cc1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C56H40N2/c1-36-16-5-6-19-40(36)46-35-34-45-44-22-9-13-27-50(44)56(48-25-11-7-20-42(48)43-21-8-12-26-49(43)56)54(45)55(46)57-38-32-30-37(31-33-38)41-24-15-29-52-53(41)47-23-10-14-28-51(47)58(52)39-17-3-2-4-18-39/h2-15,17-36,57H,16H2,1H3
InChIKeyUWRDBBMKZKUDIY-UHFFFAOYSA-N
XLogP14.52
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.95
LogP ≤ 514.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

11'-[4-(9-phenylcarbazol-4-yl)phenyl]-8'-(3-phenylphenyl)spiro[fluorene-9,12'-indeno[2,1-a]carbazole]
CID 118332070
9,9-dimethyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]fluoren-2-amine
CID 121358356
2-[3-(2,5-diphenylphenyl)-6-methylcyclohexa-1,3-dien-1-yl]-N-phenyl-9,9'-spirobi[fluorene]-1-amine
CID 139480428
5-bromo-3-(6-methylcyclohexa-1,3-dien-1-yl)-9-phenylcarbazole
CID 146177448
N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9'-spirobi[fluorene]-1-amine
CID 71249287
4-[9-[2-[4-(9,9-dimethyl-8,8a-dihydrofluoren-1-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazol-4-yl]-9-phenylcarbazole
CID 174271738
N-[4-(9-phenylcarbazol-4-yl)phenyl]-N-[4-[4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-1-amine
CID 121358664
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391796
9,9-dimethyl-N,N-bis[4-(9-phenylcarbazol-4-yl)phenyl]fluoren-1-amine
CID 121358604
4-(4-ethenylphenyl)-9-phenylcarbazole
CID 58569990
4-phenyl-9-[2-[4-(9-phenylcarbazol-4-yl)phenyl]phenyl]carbazole
CID 166037163
6-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]indolo[3,2-c]quinoline
CID 146481026

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine?
The IUPAC name of 2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine (CID 166969654) is 2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine.
What is the SMILES notation for 2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine?
The canonical SMILES for 2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine is CC1CC=CC=C1c1ccc2c(c1Nc1ccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)cc1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.
What is the InChIKey of 2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine?
The InChIKey is UWRDBBMKZKUDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2/c1-36-16-5-6-19-40(36)46-35-34-45-44-22-9-13-27-50(44)56(48-25-11-7-20-42(48)43-21-8-12-26-49(43)56)54(45)55(46)57-38-32-30-37(31-33-38)41-24-15-29-52-53(41)47-23-10-14-28-51(47)58(52)39-17-3-2-4-18-39/h2-15,17-36,57H,16H2,1H3.
What are the key properties of 2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine?
2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine has a molecular weight of 740.95 g/mol, XLogP of 14.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylcyclohexa-1,3-dien-1-yl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-9,9'-spirobi[fluorene]-1-amine is sourced from PubChem (CID 166969654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).