N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine

C41H28N2S — CID 166862248

IUPACN-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine
SMILESC1=Cc2c(sc3cccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(ccc6ccc7ccccc7c65)c4)c23)CN1
InChIInChI=1S/C41H28N2S/c1-2-7-27(8-3-1)28-17-19-32(20-18-28)43(37-11-6-12-38-41(37)36-23-24-42-26-39(36)44-38)33-21-22-35-31(25-33)16-15-30-14-13-29-9-4-5-10-34(29)40(30)35/h1-25,42H,26H2
InChIKeyYHQZGKYKUIYGBQ-UHFFFAOYSA-N
MW580.76 g/mol
LogP11.57
Rot. Bonds4

About N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine

N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine (PubChem CID 166862248) has the molecular formula C41H28N2S and a molecular weight of 580.76 g/mol. Its IUPAC name is N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine.

Molecular Properties

Compound NameN-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine
PubChem CID166862248
Molecular FormulaC41H28N2S
Molecular Weight580.76 g/mol
Exact Mass580.20
IUPAC NameN-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine
SMILESC1=Cc2c(sc3cccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(ccc6ccc7ccccc7c65)c4)c23)CN1
InChIInChI=1S/C41H28N2S/c1-2-7-27(8-3-1)28-17-19-32(20-18-28)43(37-11-6-12-38-41(37)36-23-24-42-26-39(36)44-38)33-21-22-35-31(25-33)16-15-30-14-13-29-9-4-5-10-34(29)40(30)35/h1-25,42H,26H2
InChIKeyYHQZGKYKUIYGBQ-UHFFFAOYSA-N
XLogP11.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 511.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039707
N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 170140482
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzofuro[2,3-c]pyridin-7-amine
CID 166860643
N,N-bis[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170272338
2-N,7-N-dinaphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N-phenylphenanthrene-2,7-diamine
CID 58807472
N-phenyl-N-[4-(4-phenylphenyl)phenyl]benzo[g]phenanthren-3-amine
CID 167181851
N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine
CID 163691978
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
CID 167182916
2-N-naphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-phenylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N,7-N-diphenylphenanthrene-2,7-diamine
CID 59754883

Frequently Asked Questions

What is the IUPAC name of N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine?
The IUPAC name of N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine (CID 166862248) is N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine.
What is the SMILES notation for N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine?
The canonical SMILES for N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine is C1=Cc2c(sc3cccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(ccc6ccc7ccccc7c65)c4)c23)CN1.
What is the InChIKey of N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine?
The InChIKey is YHQZGKYKUIYGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2S/c1-2-7-27(8-3-1)28-17-19-32(20-18-28)43(37-11-6-12-38-41(37)36-23-24-42-26-39(36)44-38)33-21-22-35-31(25-33)16-15-30-14-13-29-9-4-5-10-34(29)40(30)35/h1-25,42H,26H2.
What are the key properties of N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine?
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine has a molecular weight of 580.76 g/mol, XLogP of 11.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-c]pyridin-5-amine is sourced from PubChem (CID 166862248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).