6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine

C33H23F6N3O3 — CID 134220711

IUPAC6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine
SMILESCOc1ccc(N(c2ccc(OC(F)(F)F)cc2)c2ccc3[nH]c4ccc(Nc5ccc(OC(F)(F)F)cc5)cc4c3c2)cc1
InChIInChI=1S/C33H23F6N3O3/c1-43-25-12-5-22(6-13-25)42(23-7-14-27(15-8-23)45-33(37,38)39)24-9-17-31-29(19-24)28-18-21(4-16-30(28)41-31)40-20-2-10-26(11-3-20)44-32(34,35)36/h2-19,40-41H,1H3
InChIKeyUHPNMPQHQGWRFR-UHFFFAOYSA-N
MW623.55 g/mol
LogP10.34
Rot. Bonds8

About 6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine

6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine (PubChem CID 134220711) has the molecular formula C33H23F6N3O3 and a molecular weight of 623.55 g/mol. Its IUPAC name is 6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine.

Molecular Properties

Compound Name6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine
PubChem CID134220711
Molecular FormulaC33H23F6N3O3
Molecular Weight623.55 g/mol
Exact Mass623.16
IUPAC Name6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine
SMILESCOc1ccc(N(c2ccc(OC(F)(F)F)cc2)c2ccc3[nH]c4ccc(Nc5ccc(OC(F)(F)F)cc5)cc4c3c2)cc1
InChIInChI=1S/C33H23F6N3O3/c1-43-25-12-5-22(6-13-25)42(23-7-14-27(15-8-23)45-33(37,38)39)24-9-17-31-29(19-24)28-18-21(4-16-30(28)41-31)40-20-2-10-26(11-3-20)44-32(34,35)36/h2-19,40-41H,1H3
InChIKeyUHPNMPQHQGWRFR-UHFFFAOYSA-N
XLogP10.34
TPSA58.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.55
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine?
The IUPAC name of 6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine (CID 134220711) is 6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine.
What is the SMILES notation for 6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine?
The canonical SMILES for 6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine is COc1ccc(N(c2ccc(OC(F)(F)F)cc2)c2ccc3[nH]c4ccc(Nc5ccc(OC(F)(F)F)cc5)cc4c3c2)cc1.
What is the InChIKey of 6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine?
The InChIKey is UHPNMPQHQGWRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F6N3O3/c1-43-25-12-5-22(6-13-25)42(23-7-14-27(15-8-23)45-33(37,38)39)24-9-17-31-29(19-24)28-18-21(4-16-30(28)41-31)40-20-2-10-26(11-3-20)44-32(34,35)36/h2-19,40-41H,1H3.
What are the key properties of 6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine?
6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine has a molecular weight of 623.55 g/mol, XLogP of 10.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-methoxyphenyl)-3-N,6-N-bis[4-(trifluoromethoxy)phenyl]-9H-carbazole-3,6-diamine is sourced from PubChem (CID 134220711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).