N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine

C42H25NS2 — CID 167181721

IUPACN-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
SMILESc1ccc2c(c1)ccc1cc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4sc5ccccc5c4c3)c3ccccc3c12
InChIInChI=1S/C42H25NS2/c1-2-10-30-26(9-1)17-18-27-23-37(31-11-3-4-14-35(31)42(27)30)43(28-20-22-40-36(24-28)33-13-6-8-16-39(33)44-40)29-19-21-34-32-12-5-7-15-38(32)45-41(34)25-29/h1-25H
InChIKeyKSIKBKVXUWKIIX-UHFFFAOYSA-N
MW607.80 g/mol
LogP13.35
Rot. Bonds3

About N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine

N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine (PubChem CID 167181721) has the molecular formula C42H25NS2 and a molecular weight of 607.80 g/mol. Its IUPAC name is N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
PubChem CID167181721
Molecular FormulaC42H25NS2
Molecular Weight607.80 g/mol
Exact Mass607.14
IUPAC NameN-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
SMILESc1ccc2c(c1)ccc1cc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4sc5ccccc5c4c3)c3ccccc3c12
InChIInChI=1S/C42H25NS2/c1-2-10-30-26(9-1)17-18-27-23-37(31-11-3-4-14-35(31)42(27)30)43(28-20-22-40-36(24-28)33-13-6-8-16-39(33)44-40)29-19-21-34-32-12-5-7-15-38(32)45-41(34)25-29/h1-25H
InChIKeyKSIKBKVXUWKIIX-UHFFFAOYSA-N
XLogP13.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 513.35
H-Bond Donors ≤ 50
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-chrysen-4-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
CID 170137930
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183532
N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine
CID 177100626
N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine
CID 129118387
1-N,3-N-di(dibenzothiophen-3-yl)-1-N,3-N-diphenylchrysene-1,3-diamine
CID 170410658
N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 167184540
7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183536
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine
CID 170140707
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976

Frequently Asked Questions

What is the IUPAC name of N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine?
The IUPAC name of N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine (CID 167181721) is N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine.
What is the SMILES notation for N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine?
The canonical SMILES for N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine is c1ccc2c(c1)ccc1cc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4sc5ccccc5c4c3)c3ccccc3c12.
What is the InChIKey of N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine?
The InChIKey is KSIKBKVXUWKIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NS2/c1-2-10-30-26(9-1)17-18-27-23-37(31-11-3-4-14-35(31)42(27)30)43(28-20-22-40-36(24-28)33-13-6-8-16-39(33)44-40)29-19-21-34-32-12-5-7-15-38(32)45-41(34)25-29/h1-25H.
What are the key properties of N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine?
N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine has a molecular weight of 607.80 g/mol, XLogP of 13.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine is sourced from PubChem (CID 167181721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).