N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine

C40H25NS — CID 167182762

IUPACN-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
SMILESc1ccc(N(c2cc3ccc4ccccc4c3c3ccccc23)c2cc3ccccc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C40H25NS/c1-2-14-29(15-3-1)41(36-24-27-13-5-7-17-31(27)39-34-20-10-11-21-37(34)42-40(36)39)35-25-28-23-22-26-12-4-6-16-30(26)38(28)33-19-9-8-18-32(33)35/h1-25H
InChIKeyBFKDWKPICJSCMD-UHFFFAOYSA-N
MW551.71 g/mol
LogP12.14
Rot. Bonds3

About N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine

N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine (PubChem CID 167182762) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine.

Molecular Properties

Compound NameN-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
PubChem CID167182762
Molecular FormulaC40H25NS
Molecular Weight551.71 g/mol
Exact Mass551.17
IUPAC NameN-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
SMILESc1ccc(N(c2cc3ccc4ccccc4c3c3ccccc23)c2cc3ccccc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C40H25NS/c1-2-14-29(15-3-1)41(36-24-27-13-5-7-17-31(27)39-34-20-10-11-21-37(34)42-40(36)39)35-25-28-23-22-26-12-4-6-16-30(26)38(28)33-19-9-8-18-32(33)35/h1-25H
InChIKeyBFKDWKPICJSCMD-UHFFFAOYSA-N
XLogP12.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzo[c]phenanthren-5-yl-N-phenyldibenzothiophen-4-amine
CID 167184430
N-(4-naphthalen-1-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
CID 170037916
N-dibenzothiophen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
CID 170040717
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183536
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine
CID 167182794
N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
CID 170038407
N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 90263727
N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine
CID 170140786
N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
CID 167181721
10-N,14-N-dinaphthalen-2-yl-10-N,14-N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine
CID 90263885
N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]benzo[c]phenanthren-5-amine
CID 171054209
N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzofuran-6-amine
CID 167184155

Frequently Asked Questions

What is the IUPAC name of N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine?
The IUPAC name of N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine (CID 167182762) is N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine.
What is the SMILES notation for N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine?
The canonical SMILES for N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine is c1ccc(N(c2cc3ccc4ccccc4c3c3ccccc23)c2cc3ccccc3c3c2sc2ccccc23)cc1.
What is the InChIKey of N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine?
The InChIKey is BFKDWKPICJSCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-2-14-29(15-3-1)41(36-24-27-13-5-7-17-31(27)39-34-20-10-11-21-37(34)42-40(36)39)35-25-28-23-22-26-12-4-6-16-30(26)38(28)33-19-9-8-18-32(33)35/h1-25H.
What are the key properties of N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine?
N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine has a molecular weight of 551.71 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[c]phenanthren-5-yl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine is sourced from PubChem (CID 167182762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).