1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine

C37H29FN4O — CID 172533751

IUPAC1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
SMILESCc1cc(Nc2ccccc2Nc2ccccc2F)cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)c1
InChIInChI=1S/C37H29FN4O/c1-24-17-18-39-37(21-24)42-35-14-8-3-9-29(35)30-16-15-27(23-36(30)42)43-28-20-25(2)19-26(22-28)40-33-12-6-7-13-34(33)41-32-11-5-4-10-31(32)38/h3-23,40-41H,1-2H3
InChIKeyQAOZSCMSCVNCHA-UHFFFAOYSA-N
MW564.66 g/mol
LogP10.21
Rot. Bonds7

About 1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine

1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine (PubChem CID 172533751) has the molecular formula C37H29FN4O and a molecular weight of 564.66 g/mol. Its IUPAC name is 1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
PubChem CID172533751
Molecular FormulaC37H29FN4O
Molecular Weight564.66 g/mol
Exact Mass564.23
IUPAC Name1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine
SMILESCc1cc(Nc2ccccc2Nc2ccccc2F)cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)c1
InChIInChI=1S/C37H29FN4O/c1-24-17-18-39-37(21-24)42-35-14-8-3-9-29(35)30-16-15-27(23-36(30)42)43-28-20-25(2)19-26(22-28)40-33-12-6-7-13-34(33)41-32-11-5-4-10-31(32)38/h3-23,40-41H,1-2H3
InChIKeyQAOZSCMSCVNCHA-UHFFFAOYSA-N
XLogP10.21
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 44442148
1-Methyl-7-(3-fluorobenzyloxy)-9-(3-fluorobenzyl)-beta-carboline
CID 54766583
2-Benzyl-7-[(3-fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
CID 54766586
9-Benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54766731
9-Benzyl-2-[(2-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54766733
7-[(3-Fluorophenyl)methoxy]-2-[(2-fluorophenyl)methyl]-9-[(3-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
CID 54766735
2,9-Dibenzyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54766737
7-[(3-Fluorophenyl)methoxy]-9-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-2-ium bromide
CID 54766739

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine?
The IUPAC name of 1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine (CID 172533751) is 1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine?
The canonical SMILES for 1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine is Cc1cc(Nc2ccccc2Nc2ccccc2F)cc(Oc2ccc3c4ccccc4n(-c4cc(C)ccn4)c3c2)c1.
What is the InChIKey of 1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine?
The InChIKey is QAOZSCMSCVNCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29FN4O/c1-24-17-18-39-37(21-24)42-35-14-8-3-9-29(35)30-16-15-27(23-36(30)42)43-28-20-25(2)19-26(22-28)40-33-12-6-7-13-34(33)41-32-11-5-4-10-31(32)38/h3-23,40-41H,1-2H3.
What are the key properties of 1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine?
1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine has a molecular weight of 564.66 g/mol, XLogP of 10.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-fluorophenyl)-2-N-[3-methyl-5-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzene-1,2-diamine is sourced from PubChem (CID 172533751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).