9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole

C40H40N2 — CID 126604407

IUPAC9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole
SMILESCCC1=CC2=C(CC1)C1C=CC=CC1N2c1ccc(-c2ccc(N3C4=C(C=CCC4)C4C=CC=CC43)cc2C)c(C)c1
InChIInChI=1S/C40H40N2/c1-4-28-17-20-36-35-13-7-10-16-39(35)42(40(36)25-28)30-19-22-32(27(3)24-30)31-21-18-29(23-26(31)2)41-37-14-8-5-11-33(37)34-12-6-9-15-38(34)41/h5-8,10-14,16,18-19,21-25,33,35,37,39H,4,9,15,17,20H2,1-3H3
InChIKeyRGWJZKXDECFBBM-UHFFFAOYSA-N
MW548.77 g/mol
LogP9.82
Rot. Bonds4

About 9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole

9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole (PubChem CID 126604407) has the molecular formula C40H40N2 and a molecular weight of 548.77 g/mol. Its IUPAC name is 9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole.

Molecular Properties

Compound Name9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole
PubChem CID126604407
Molecular FormulaC40H40N2
Molecular Weight548.77 g/mol
Exact Mass548.32
IUPAC Name9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole
SMILESCCC1=CC2=C(CC1)C1C=CC=CC1N2c1ccc(-c2ccc(N3C4=C(C=CCC4)C4C=CC=CC43)cc2C)c(C)c1
InChIInChI=1S/C40H40N2/c1-4-28-17-20-36-35-13-7-10-16-39(35)42(40(36)25-28)30-19-22-32(27(3)24-30)31-21-18-29(23-26(31)2)41-37-14-8-5-11-33(37)34-12-6-9-15-38(34)41/h5-8,10-14,16,18-19,21-25,33,35,37,39H,4,9,15,17,20H2,1-3H3
InChIKeyRGWJZKXDECFBBM-UHFFFAOYSA-N
XLogP9.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole?
The IUPAC name of 9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole (CID 126604407) is 9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole.
What is the SMILES notation for 9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole?
The canonical SMILES for 9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole is CCC1=CC2=C(CC1)C1C=CC=CC1N2c1ccc(-c2ccc(N3C4=C(C=CCC4)C4C=CC=CC43)cc2C)c(C)c1.
What is the InChIKey of 9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole?
The InChIKey is RGWJZKXDECFBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2/c1-4-28-17-20-36-35-13-7-10-16-39(35)42(40(36)25-28)30-19-22-32(27(3)24-30)31-21-18-29(23-26(31)2)41-37-14-8-5-11-33(37)34-12-6-9-15-38(34)41/h5-8,10-14,16,18-19,21-25,33,35,37,39H,4,9,15,17,20H2,1-3H3.
What are the key properties of 9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole?
9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole has a molecular weight of 548.77 g/mol, XLogP of 9.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole is sourced from PubChem (CID 126604407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).