(11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole

C40H31NO — CID 156510036

IUPAC(11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4c(c5c6ccccc6n(-c6ccccc6)c35)O[C@@]3(C)C=CC=CC43)cc21
InChIInChI=1S/C40H31NO/c1-39(2)32-17-9-7-15-27(32)28-21-20-25(23-34(28)39)30-24-31-33-18-11-12-22-40(33,3)42-38(31)36-29-16-8-10-19-35(29)41(37(30)36)26-13-5-4-6-14-26/h4-24,33H,1-3H3/t33?,40-/m0/s1
InChIKeyQNATWKYCQANOBM-JQKQRDFRSA-N
MW541.69 g/mol
LogP10.12
Rot. Bonds2

About (11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole

(11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole (PubChem CID 156510036) has the molecular formula C40H31NO and a molecular weight of 541.69 g/mol. Its IUPAC name is (11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name(11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole
PubChem CID156510036
Molecular FormulaC40H31NO
Molecular Weight541.69 g/mol
Exact Mass541.24
IUPAC Name(11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4c(c5c6ccccc6n(-c6ccccc6)c35)O[C@@]3(C)C=CC=CC43)cc21
InChIInChI=1S/C40H31NO/c1-39(2)32-17-9-7-15-27(32)28-21-20-25(23-34(28)39)30-24-31-33-18-11-12-22-40(33,3)42-38(31)36-29-16-8-10-19-35(29)41(37(30)36)26-13-5-4-6-14-26/h4-24,33H,1-3H3/t33?,40-/m0/s1
InChIKeyQNATWKYCQANOBM-JQKQRDFRSA-N
XLogP10.12
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(9,9-dimethylfluoren-2-yl)-6-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-c]carbazole
CID 126656421
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-phenylcarbazole
CID 129312013
17-(9,9-dimethylfluoren-2-yl)-6,9,11,14-tetraphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 122599868
6-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenylindeno[1,2-a]carbazole
CID 134530411
14,14-dimethyl-9-phenyl-11-[9-(4-phenylphenyl)carbazol-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 145370486
5-[4-(9,9-dimethylfluoren-2-yl)phenyl]-12-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 171414999
6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-phenylpyrrolo[2,3-c]carbazole
CID 118316130
9,14-bis(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(9,9-dimethylfluoren-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 162005580
3-[4-[9,9-dimethyl-7-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-9-phenylcarbazole
CID 59236172
9-(9,9-dimethylfluoren-2-yl)-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635053
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-(9-phenylcarbazol-4-yl)-N-(4-phenylphenyl)aniline
CID 166659757
4-[5-(9,9-dimethylfluoren-2-yl)-[1]benzofuro[2,3-a]carbazol-12-yl]-N,N-diphenylaniline
CID 134252341

Frequently Asked Questions

What is the IUPAC name of (11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of (11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole (CID 156510036) is (11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for (11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for (11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole is CC1(C)c2ccccc2-c2ccc(-c3cc4c(c5c6ccccc6n(-c6ccccc6)c35)O[C@@]3(C)C=CC=CC43)cc21.
What is the InChIKey of (11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole?
The InChIKey is QNATWKYCQANOBM-JQKQRDFRSA-N. The full InChI is InChI=1S/C40H31NO/c1-39(2)32-17-9-7-15-27(32)28-21-20-25(23-34(28)39)30-24-31-33-18-11-12-22-40(33,3)42-38(31)36-29-16-8-10-19-35(29)41(37(30)36)26-13-5-4-6-14-26/h4-24,33H,1-3H3/t33?,40-/m0/s1.
What are the key properties of (11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole?
(11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole has a molecular weight of 541.69 g/mol, XLogP of 10.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11aS)-6-(9,9-dimethylfluoren-2-yl)-11a-methyl-5-phenyl-7bH-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 156510036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).