7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole

C44H27NS — CID 166873057

IUPAC7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-n2c3ccccc3c3sc4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4c32)cc1
InChIInChI=1S/C44H27NS/c1-2-15-30(16-3-1)45-39-24-11-10-22-37(39)44-43(45)38-26-25-29(27-40(38)46-44)41-33-18-6-8-20-35(33)42(36-21-9-7-19-34(36)41)32-23-12-14-28-13-4-5-17-31(28)32/h1-27H
InChIKeyMQUSJAVMKUGWHM-UHFFFAOYSA-N
MW601.77 g/mol
LogP12.79
Rot. Bonds3

About 7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole

7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole (PubChem CID 166873057) has the molecular formula C44H27NS and a molecular weight of 601.77 g/mol. Its IUPAC name is 7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole
PubChem CID166873057
Molecular FormulaC44H27NS
Molecular Weight601.77 g/mol
Exact Mass601.19
IUPAC Name7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-n2c3ccccc3c3sc4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4c32)cc1
InChIInChI=1S/C44H27NS/c1-2-15-30(16-3-1)45-39-24-11-10-22-37(39)44-43(45)38-26-25-29(27-40(38)46-44)41-33-18-6-8-20-35(33)42(36-21-9-7-19-34(36)41)32-23-12-14-28-13-4-5-17-31(28)32/h1-27H
InChIKeyMQUSJAVMKUGWHM-UHFFFAOYSA-N
XLogP12.79
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828047
10-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 129254628
10-phenyl-7-[2-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[3,2-b]indole
CID 164828529
7-(4-dibenzothiophen-4-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828396
10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole
CID 166871505
10-phenyl-9-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-b]indole
CID 166872391
6-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828091
9-(2-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827777
9-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828049
9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole
CID 166872665
3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 118602505
7-(4-dibenzothiophen-2-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828540

Frequently Asked Questions

What is the IUPAC name of 7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole (CID 166873057) is 7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole is c1ccc(-n2c3ccccc3c3sc4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4c32)cc1.
What is the InChIKey of 7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole?
The InChIKey is MQUSJAVMKUGWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS/c1-2-15-30(16-3-1)45-39-24-11-10-22-37(39)44-43(45)38-26-25-29(27-40(38)46-44)41-33-18-6-8-20-35(33)42(36-21-9-7-19-34(36)41)32-23-12-14-28-13-4-5-17-31(28)32/h1-27H.
What are the key properties of 7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole?
7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole has a molecular weight of 601.77 g/mol, XLogP of 12.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 166873057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).