N-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine

C42H25NOS — CID 177121474

IUPACN-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine
SMILESc1ccc2c(c1)cc(N(c1cccc3c1oc1c4ccccc4ccc31)c1cccc3sc4ccccc4c13)c1ccccc12
InChIInChI=1S/C42H25NOS/c1-4-14-29-26(11-1)23-24-33-32-18-9-20-36(42(32)44-41(29)33)43(35-19-10-22-39-40(35)34-17-7-8-21-38(34)45-39)37-25-27-12-2-3-13-28(27)30-15-5-6-16-31(30)37/h1-25H
InChIKeyNROSTYAIISQOKQ-UHFFFAOYSA-N
MW591.74 g/mol
LogP12.88
Rot. Bonds3

About N-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine

N-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine (PubChem CID 177121474) has the molecular formula C42H25NOS and a molecular weight of 591.74 g/mol. Its IUPAC name is N-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine.

Molecular Properties

Compound NameN-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine
PubChem CID177121474
Molecular FormulaC42H25NOS
Molecular Weight591.74 g/mol
Exact Mass591.17
IUPAC NameN-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine
SMILESc1ccc2c(c1)cc(N(c1cccc3c1oc1c4ccccc4ccc31)c1cccc3sc4ccccc4c13)c1ccccc12
InChIInChI=1S/C42H25NOS/c1-4-14-29-26(11-1)23-24-33-32-18-9-20-36(42(32)44-41(29)33)43(35-19-10-22-39-40(35)34-17-7-8-21-38(34)45-39)37-25-27-12-2-3-13-28(27)30-15-5-6-16-31(30)37/h1-25H
InChIKeyNROSTYAIISQOKQ-UHFFFAOYSA-N
XLogP12.88
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 512.88
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-dibenzothiophen-1-yl-N-naphthalen-1-ylnaphtho[1,2-b][1]benzofuran-10-amine
CID 177122272
N-dibenzofuran-1-yl-N-dibenzothiophen-3-ylnaphtho[1,2-b][1]benzofuran-10-amine
CID 177122312
N-dibenzofuran-2-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine
CID 168804116
N-chrysen-6-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 170140332
N-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738264
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-naphthalen-2-yl-N-phenyl-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 164995240
N,N-di(phenanthren-9-yl)dibenzothiophen-1-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-2-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-3-amine;N,N-di(phenanthren-9-yl)dibenzothiophen-4-amine
CID 158475347
N,N-di(dibenzofuran-4-yl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 165024486
N-naphthalen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-1-amine
CID 167277676
N-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 167396879
N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
CID 170140491

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine?
The IUPAC name of N-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine (CID 177121474) is N-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine.
What is the SMILES notation for N-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine?
The canonical SMILES for N-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine is c1ccc2c(c1)cc(N(c1cccc3c1oc1c4ccccc4ccc31)c1cccc3sc4ccccc4c13)c1ccccc12.
What is the InChIKey of N-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine?
The InChIKey is NROSTYAIISQOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25NOS/c1-4-14-29-26(11-1)23-24-33-32-18-9-20-36(42(32)44-41(29)33)43(35-19-10-22-39-40(35)34-17-7-8-21-38(34)45-39)37-25-27-12-2-3-13-28(27)30-15-5-6-16-31(30)37/h1-25H.
What are the key properties of N-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine?
N-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine has a molecular weight of 591.74 g/mol, XLogP of 12.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-10-amine is sourced from PubChem (CID 177121474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).