3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole

C52H43N3 — CID 59818479

IUPAC3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole
SMILESCc1ccc(N2c3ccc(C)cc3C3C=C(c4ccc5[nH]c6ccc(C7=CC8c9cc(C)ccc9N(c9ccc(C)cc9)C8C=C7)cc6c5c4)C=CC32)cc1
InChIInChI=1S/C52H43N3/c1-31-5-15-39(16-6-31)54-49-21-9-33(3)25-43(49)45-29-37(13-23-51(45)54)35-11-19-47-41(27-35)42-28-36(12-20-48(42)53-47)38-14-24-52-46(30-38)44-26-34(4)10-22-50(44)55(52)40-17-7-32(2)8-18-40/h5-30,45-46,51-53H,1-4H3
InChIKeyUCNXTJHYKKTECK-UHFFFAOYSA-N
MW709.94 g/mol
LogP13.07
Rot. Bonds4

About 3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole

3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole (PubChem CID 59818479) has the molecular formula C52H43N3 and a molecular weight of 709.94 g/mol. Its IUPAC name is 3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole.

Molecular Properties

Compound Name3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole
PubChem CID59818479
Molecular FormulaC52H43N3
Molecular Weight709.94 g/mol
Exact Mass709.35
IUPAC Name3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole
SMILESCc1ccc(N2c3ccc(C)cc3C3C=C(c4ccc5[nH]c6ccc(C7=CC8c9cc(C)ccc9N(c9ccc(C)cc9)C8C=C7)cc6c5c4)C=CC32)cc1
InChIInChI=1S/C52H43N3/c1-31-5-15-39(16-6-31)54-49-21-9-33(3)25-43(49)45-29-37(13-23-51(45)54)35-11-19-47-41(27-35)42-28-36(12-20-48(42)53-47)38-14-24-52-46(30-38)44-26-34(4)10-22-50(44)55(52)40-17-7-32(2)8-18-40/h5-30,45-46,51-53H,1-4H3
InChIKeyUCNXTJHYKKTECK-UHFFFAOYSA-N
XLogP13.07
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.94
LogP ≤ 513.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole?
The IUPAC name of 3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole (CID 59818479) is 3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole.
What is the SMILES notation for 3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole?
The canonical SMILES for 3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole is Cc1ccc(N2c3ccc(C)cc3C3C=C(c4ccc5[nH]c6ccc(C7=CC8c9cc(C)ccc9N(c9ccc(C)cc9)C8C=C7)cc6c5c4)C=CC32)cc1.
What is the InChIKey of 3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole?
The InChIKey is UCNXTJHYKKTECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43N3/c1-31-5-15-39(16-6-31)54-49-21-9-33(3)25-43(49)45-29-37(13-23-51(45)54)35-11-19-47-41(27-35)42-28-36(12-20-48(42)53-47)38-14-24-52-46(30-38)44-26-34(4)10-22-50(44)55(52)40-17-7-32(2)8-18-40/h5-30,45-46,51-53H,1-4H3.
What are the key properties of 3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole?
3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole has a molecular weight of 709.94 g/mol, XLogP of 13.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[6-methyl-9-(4-methylphenyl)-4a,9a-dihydrocarbazol-3-yl]-9H-carbazole is sourced from PubChem (CID 59818479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).