ethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene

C64H60N2 — CID 144785421

IUPACethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene
SMILESC=C(N)c1ccccc1.CC.Cc1ccccc1.Cc1ccccc1-c1c(C)cccc1-c1ccc(N2C3=CC=CCC3c3ccc(-c4ccc(C5C=C5c5ccccc5)cc4)cc32)cc1
InChIInChI=1S/C47H37N.C8H9N.C7H8.C2H6/c1-31-11-6-7-15-39(31)47-32(2)12-10-17-40(47)35-23-26-38(27-24-35)48-45-18-9-8-16-41(45)42-28-25-37(29-46(42)48)33-19-21-36(22-20-33)44-30-43(44)34-13-4-3-5-14-34;1-7(9)8-5-3-2-4-6-8;1-7-5-3-2-4-6-7;1-2/h3-15,17-30,41,44H,16H2,1-2H3;2-6H,1,9H2;2-6H,1H3;1-2H3
InChIKeyJLOSOERIKWTPAQ-UHFFFAOYSA-N
MW857.20 g/mol
LogP17.20
Rot. Bonds7

About ethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene

ethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene (PubChem CID 144785421) has the molecular formula C64H60N2 and a molecular weight of 857.20 g/mol. Its IUPAC name is ethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene.

Molecular Properties

Compound Nameethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene
PubChem CID144785421
Molecular FormulaC64H60N2
Molecular Weight857.20 g/mol
Exact Mass856.48
IUPAC Nameethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene
SMILESC=C(N)c1ccccc1.CC.Cc1ccccc1.Cc1ccccc1-c1c(C)cccc1-c1ccc(N2C3=CC=CCC3c3ccc(-c4ccc(C5C=C5c5ccccc5)cc4)cc32)cc1
InChIInChI=1S/C47H37N.C8H9N.C7H8.C2H6/c1-31-11-6-7-15-39(31)47-32(2)12-10-17-40(47)35-23-26-38(27-24-35)48-45-18-9-8-16-41(45)42-28-25-37(29-46(42)48)33-19-21-36(22-20-33)44-30-43(44)34-13-4-3-5-14-34;1-7(9)8-5-3-2-4-6-8;1-7-5-3-2-4-6-7;1-2/h3-15,17-30,41,44H,16H2,1-2H3;2-6H,1,9H2;2-6H,1H3;1-2H3
InChIKeyJLOSOERIKWTPAQ-UHFFFAOYSA-N
XLogP17.20
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.20
LogP ≤ 517.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene with MolForge

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Related Compounds

7-[2-(3-methylphenyl)phenyl]-9-naphthalen-2-yl-4,4a-dihydrocarbazole
CID 144907676
9,9-dimethyl-N-[4-(9-phenyl-4b,5-dihydrocarbazol-2-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 145370596
[(Z)-[(Z)-3-[4-[7-[3-(9,9-dimethylfluoren-2-yl)phenyl]-4,4a-dihydrocarbazol-9-yl]phenyl]-3-phenylprop-2-enylidene]amino]methanamine
CID 145340721
6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(3,5-diphenylphenyl)-4,4a-dihydrocarbazole
CID 145340628
7-[4-(2-bromophenyl)phenyl]-9-(2,4-diphenylphenyl)-4,4a-dihydrocarbazole
CID 144892771
N-[4-(4,4a-dihydrocarbazol-9-yl)phenyl]-6,6,12,12-tetramethyl-10-phenyl-N-[4-(4-phenylphenyl)phenyl]indeno[1,2-b]fluoren-2-amine
CID 167169670
3-[9-(9,9-dimethylfluoren-3-yl)-4b,5-dihydrocarbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 167134855
7,7-dimethyl-5-phenyl-9-[4-[3-(2,4,6-trimethyl-3,5-diphenylphenyl)phenyl]naphthalen-1-yl]-1,12b-dihydroindeno[2,1-b]carbazole
CID 88941278
9-phenyl-4,4a-dihydrocarbazole
CID 139382101
N,N-diphenyl-2-[2-[9-[2-(3-phenylphenyl)phenyl]-4b,5-dihydrocarbazol-2-yl]phenyl]aniline
CID 144907550
6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-(2,6-diphenyl-1,2-dihydropyridin-4-yl)phenyl]-4,4a-dihydrocarbazole
CID 145340775
11,11-dimethyl-2-(9-naphthalen-2-yl-4b,5-dihydrocarbazol-3-yl)-5-(3-phenylphenyl)indeno[1,2-b]carbazole
CID 145080000

Frequently Asked Questions

What is the IUPAC name of ethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene?
The IUPAC name of ethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene (CID 144785421) is ethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene.
What is the SMILES notation for ethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene?
The canonical SMILES for ethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene is C=C(N)c1ccccc1.CC.Cc1ccccc1.Cc1ccccc1-c1c(C)cccc1-c1ccc(N2C3=CC=CCC3c3ccc(-c4ccc(C5C=C5c5ccccc5)cc4)cc32)cc1.
What is the InChIKey of ethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene?
The InChIKey is JLOSOERIKWTPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N.C8H9N.C7H8.C2H6/c1-31-11-6-7-15-39(31)47-32(2)12-10-17-40(47)35-23-26-38(27-24-35)48-45-18-9-8-16-41(45)42-28-25-37(29-46(42)48)33-19-21-36(22-20-33)44-30-43(44)34-13-4-3-5-14-34;1-7(9)8-5-3-2-4-6-8;1-7-5-3-2-4-6-7;1-2/h3-15,17-30,41,44H,16H2,1-2H3;2-6H,1,9H2;2-6H,1H3;1-2H3.
What are the key properties of ethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene?
ethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene has a molecular weight of 857.20 g/mol, XLogP of 17.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-7-[4-(2-phenylcycloprop-2-en-1-yl)phenyl]-4,4a-dihydrocarbazole;1-phenylethenamine;toluene is sourced from PubChem (CID 144785421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).