10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole

C50H31NS — CID 166871505

IUPAC10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)c4sc6ccccc6c4n5-c4ccccc4)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C50H31NS/c1-3-15-32(16-4-1)47-38-21-9-11-23-40(38)48(41-24-12-10-22-39(41)47)42-29-28-35(36-19-7-8-20-37(36)42)33-27-30-45-44(31-33)50-49(43-25-13-14-26-46(43)52-50)51(45)34-17-5-2-6-18-34/h1-31H
InChIKeyHTFLRCBGZZHXND-UHFFFAOYSA-N
MW677.87 g/mol
LogP14.46
Rot. Bonds4

About 10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole

10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole (PubChem CID 166871505) has the molecular formula C50H31NS and a molecular weight of 677.87 g/mol. Its IUPAC name is 10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole
PubChem CID166871505
Molecular FormulaC50H31NS
Molecular Weight677.87 g/mol
Exact Mass677.22
IUPAC Name10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)c4sc6ccccc6c4n5-c4ccccc4)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C50H31NS/c1-3-15-32(16-4-1)47-38-21-9-11-23-40(38)48(41-24-12-10-22-39(41)47)42-29-28-35(36-19-7-8-20-37(36)42)33-27-30-45-44(31-33)50-49(43-25-13-14-26-46(43)52-50)51(45)34-17-5-2-6-18-34/h1-31H
InChIKeyHTFLRCBGZZHXND-UHFFFAOYSA-N
XLogP14.46
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole with MolForge

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Related Compounds

4-phenyl-N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-3-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 144585485
3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296100
7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 166873057
N-(4-carbazol-9-ylphenyl)-4-phenyl-N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-3-yl)phenyl]aniline
CID 144585475
10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole
CID 166872391
3-dibenzothiophen-4-yl-6-naphthalen-1-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 87156604
8-dibenzothiophen-1-yl-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828230
N,N-diphenyl-8-(10-phenyl-[1]benzothiolo[3,2-b]indol-3-yl)dibenzothiophen-2-amine
CID 144585459
3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 121287072
16-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 122427479
7-(4-dibenzothiophen-2-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828540
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole (CID 166871505) is 10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole is c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)c4sc6ccccc6c4n5-c4ccccc4)c4ccccc34)c3ccccc23)cc1.
What is the InChIKey of 10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole?
The InChIKey is HTFLRCBGZZHXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NS/c1-3-15-32(16-4-1)47-38-21-9-11-23-40(38)48(41-24-12-10-22-39(41)47)42-29-28-35(36-19-7-8-20-37(36)42)33-27-30-45-44(31-33)50-49(43-25-13-14-26-46(43)52-50)51(45)34-17-5-2-6-18-34/h1-31H.
What are the key properties of 10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole?
10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole has a molecular weight of 677.87 g/mol, XLogP of 14.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 166871505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).