N-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline

C42H38N4S — CID 44612239

IUPACN-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline
SMILESCc1cc(CNc2ccc(Sc3ccc(NCc4cc(C)c5[nH]c6ccccc6c5c4C)cc3)cc2)c(C)c2c1[nH]c1ccccc12
InChIInChI=1S/C42H38N4S/c1-25-21-29(27(3)39-35-9-5-7-11-37(35)45-41(25)39)23-43-31-13-17-33(18-14-31)47-34-19-15-32(16-20-34)44-24-30-22-26(2)42-40(28(30)4)36-10-6-8-12-38(36)46-42/h5-22,43-46H,23-24H2,1-4H3
InChIKeyWFNWYJQSDGPVTD-UHFFFAOYSA-N
MW630.86 g/mol
LogP11.56
Rot. Bonds8

About N-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline

N-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline (PubChem CID 44612239) has the molecular formula C42H38N4S and a molecular weight of 630.86 g/mol. Its IUPAC name is N-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline.

Molecular Properties

Compound NameN-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline
PubChem CID44612239
Molecular FormulaC42H38N4S
Molecular Weight630.86 g/mol
Exact Mass630.28
IUPAC NameN-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline
SMILESCc1cc(CNc2ccc(Sc3ccc(NCc4cc(C)c5[nH]c6ccccc6c5c4C)cc3)cc2)c(C)c2c1[nH]c1ccccc12
InChIInChI=1S/C42H38N4S/c1-25-21-29(27(3)39-35-9-5-7-11-37(35)45-41(25)39)23-43-31-13-17-33(18-14-31)47-34-19-15-32(16-20-34)44-24-30-22-26(2)42-40(28(30)4)36-10-6-8-12-38(36)46-42/h5-22,43-46H,23-24H2,1-4H3
InChIKeyWFNWYJQSDGPVTD-UHFFFAOYSA-N
XLogP11.56
TPSA55.64 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.86
LogP ≤ 511.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline?
The IUPAC name of N-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline (CID 44612239) is N-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline.
What is the SMILES notation for N-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline?
The canonical SMILES for N-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline is Cc1cc(CNc2ccc(Sc3ccc(NCc4cc(C)c5[nH]c6ccccc6c5c4C)cc3)cc2)c(C)c2c1[nH]c1ccccc12.
What is the InChIKey of N-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline?
The InChIKey is WFNWYJQSDGPVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4S/c1-25-21-29(27(3)39-35-9-5-7-11-37(35)45-41(25)39)23-43-31-13-17-33(18-14-31)47-34-19-15-32(16-20-34)44-24-30-22-26(2)42-40(28(30)4)36-10-6-8-12-38(36)46-42/h5-22,43-46H,23-24H2,1-4H3.
What are the key properties of N-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline?
N-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline has a molecular weight of 630.86 g/mol, XLogP of 11.56, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethyl-9H-carbazol-3-yl)methyl]-4-[4-[(1,4-dimethyl-9H-carbazol-3-yl)methylamino]phenyl]sulfanylaniline is sourced from PubChem (CID 44612239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).