N-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine

C52H40N2O — CID 156510159

IUPACN-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine
SMILESCC1CC=CC=C1n1c2ccccc2c2c(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc3c4ccccc4oc3c21
InChIInChI=1S/C52H40N2O/c1-33-15-7-12-22-45(33)54-46-23-13-9-20-41(46)49-47(32-42-40-19-10-14-24-48(40)55-51(42)50(49)54)53(36-27-25-35(26-28-36)34-16-5-4-6-17-34)37-29-30-39-38-18-8-11-21-43(38)52(2,3)44(39)31-37/h4-14,16-33H,15H2,1-3H3
InChIKeyJTGSBFPLALADGP-UHFFFAOYSA-N
MW708.91 g/mol
LogP14.57
Rot. Bonds5

About N-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine

N-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine (PubChem CID 156510159) has the molecular formula C52H40N2O and a molecular weight of 708.91 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine
PubChem CID156510159
Molecular FormulaC52H40N2O
Molecular Weight708.91 g/mol
Exact Mass708.31
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine
SMILESCC1CC=CC=C1n1c2ccccc2c2c(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc3c4ccccc4oc3c21
InChIInChI=1S/C52H40N2O/c1-33-15-7-12-22-45(33)54-46-23-13-9-20-41(46)49-47(32-42-40-19-10-14-24-48(40)55-51(42)50(49)54)53(36-27-25-35(26-28-36)34-16-5-4-6-17-34)37-29-30-39-38-18-8-11-21-43(38)52(2,3)44(39)31-37/h4-14,16-33H,15H2,1-3H3
InChIKeyJTGSBFPLALADGP-UHFFFAOYSA-N
XLogP14.57
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-12-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine
CID 126656552
N-(9,9-dimethylfluoren-2-yl)-2-(2-phenylcarbazol-9-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 156521417
9,9-dimethyl-N-[4-(12-naphthalen-2-yl-[1]benzofuro[2,3-a]carbazol-5-yl)phenyl]-N-phenylfluoren-2-amine
CID 134252353
4-[5-(9,9-dimethylfluoren-2-yl)-[1]benzofuro[2,3-a]carbazol-12-yl]-N,N-diphenylaniline
CID 134252341
N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 140919383
N-[4-(9-dibenzofuran-4-ylcarbazol-3-yl)phenyl]-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 90207151
9,9-dimethyl-N-[4-(2-phenyldibenzofuran-4-yl)phenyl]-N-(2-phenylphenyl)fluoren-2-amine
CID 140919240
N-[4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline
CID 118405677
N-(9,9-dimethylfluoren-2-yl)-4-naphthalen-2-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069471
9,9-dimethyl-N-[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 118405419
N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 67964212
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-phenylfluoren-2-amine
CID 67964252

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine (CID 156510159) is N-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine is CC1CC=CC=C1n1c2ccccc2c2c(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc3c4ccccc4oc3c21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine?
The InChIKey is JTGSBFPLALADGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N2O/c1-33-15-7-12-22-45(33)54-46-23-13-9-20-41(46)49-47(32-42-40-19-10-14-24-48(40)55-51(42)50(49)54)53(36-27-25-35(26-28-36)34-16-5-4-6-17-34)37-29-30-39-38-18-8-11-21-43(38)52(2,3)44(39)31-37/h4-14,16-33H,15H2,1-3H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine?
N-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine has a molecular weight of 708.91 g/mol, XLogP of 14.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-12-(6-methylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-5-amine is sourced from PubChem (CID 156510159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).