5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole

C47H42N2 — CID 90215623

IUPAC5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5ccc(N6c7ccccc7C7(C)CCCCC67C)cc5)cc4)c3cc21
InChIInChI=1S/C47H42N2/c1-45(2)39-15-7-5-13-35(39)37-29-38-36-14-6-9-17-42(36)48(44(38)30-41(37)45)33-23-19-31(20-24-33)32-21-25-34(26-22-32)49-43-18-10-8-16-40(43)46(3)27-11-12-28-47(46,49)4/h5-10,13-26,29-30H,11-12,27-28H2,1-4H3
InChIKeyVGBXSKBPQSBBAG-UHFFFAOYSA-N
MW634.87 g/mol
LogP12.50
Rot. Bonds3

About 5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole

5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 90215623) has the molecular formula C47H42N2 and a molecular weight of 634.87 g/mol. Its IUPAC name is 5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID90215623
Molecular FormulaC47H42N2
Molecular Weight634.87 g/mol
Exact Mass634.33
IUPAC Name5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5ccc(N6c7ccccc7C7(C)CCCCC67C)cc5)cc4)c3cc21
InChIInChI=1S/C47H42N2/c1-45(2)39-15-7-5-13-35(39)37-29-38-36-14-6-9-17-42(36)48(44(38)30-41(37)45)33-23-19-31(20-24-33)32-21-25-34(26-22-32)49-43-18-10-8-16-40(43)46(3)27-11-12-28-47(46,49)4/h5-10,13-26,29-30H,11-12,27-28H2,1-4H3
InChIKeyVGBXSKBPQSBBAG-UHFFFAOYSA-N
XLogP12.50
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.87
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377
11,11-dimethyl-5-(4-phenylphenyl)indeno[1,2-b]carbazole
CID 58059239
15-[4-(11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaen-15-yl)phenyl]-11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene
CID 89492388
2-carbazol-9-yl-7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazole;7,7-dimethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylphenyl)indeno[2,1-b]carbazole
CID 159588417
7,7-dimethyl-2,5-bis(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole
CID 89472025
7,7-dimethyl-5-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 89472164
7,7-dimethyl-5-(4-phenylphenyl)-2-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
CID 89472227
2-carbazol-9-yl-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 139504500
5-(3,5-diphenylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 66797662
7,7-dimethyl-2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(4-phenylphenyl)indeno[2,1-b]carbazole;11,11-dimethyl-2-(9-naphthalen-1-ylcarbazol-3-yl)-5-(4-phenylphenyl)indeno[1,2-b]carbazole
CID 160620508
2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)-9-(4-phenylphenyl)carbazole
CID 154947405
5-(3-carbazol-9-yl-4-phenylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 126592248

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 90215623) is 5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(-c5ccc(N6c7ccccc7C7(C)CCCCC67C)cc5)cc4)c3cc21.
What is the InChIKey of 5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is VGBXSKBPQSBBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N2/c1-45(2)39-15-7-5-13-35(39)37-29-38-36-14-6-9-17-42(36)48(44(38)30-41(37)45)33-23-19-31(20-24-33)32-21-25-34(26-22-32)49-43-18-10-8-16-40(43)46(3)27-11-12-28-47(46,49)4/h5-10,13-26,29-30H,11-12,27-28H2,1-4H3.
What are the key properties of 5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 634.87 g/mol, XLogP of 12.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 90215623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).