6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene

C44H24OS — CID 162712281

IUPAC6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
SMILESc1ccc2c(-c3c4ccccc4c(-c4cc5cccc6oc7cccc4c7c56)c4ccccc34)c3sc4ccccc4c3cc2c1
InChIInChI=1S/C44H24OS/c1-2-13-27-25(11-1)23-35-28-14-7-8-22-38(28)46-44(35)43(27)41-31-17-5-3-15-29(31)40(30-16-4-6-18-32(30)41)34-24-26-12-9-20-36-39(26)42-33(34)19-10-21-37(42)45-36/h1-24H
InChIKeyAZPZSBHFHLPVMJ-UHFFFAOYSA-N
MW600.74 g/mol
LogP13.34
Rot. Bonds2

About 6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene

6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene (PubChem CID 162712281) has the molecular formula C44H24OS and a molecular weight of 600.74 g/mol. Its IUPAC name is 6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene.

Molecular Properties

Compound Name6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
PubChem CID162712281
Molecular FormulaC44H24OS
Molecular Weight600.74 g/mol
Exact Mass600.15
IUPAC Name6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
SMILESc1ccc2c(-c3c4ccccc4c(-c4cc5cccc6oc7cccc4c7c56)c4ccccc34)c3sc4ccccc4c3cc2c1
InChIInChI=1S/C44H24OS/c1-2-13-27-25(11-1)23-35-28-14-7-8-22-38(28)46-44(35)43(27)41-31-17-5-3-15-29(31)40(30-16-4-6-18-32(30)41)34-24-26-12-9-20-36-39(26)42-33(34)19-10-21-37(42)45-36/h1-24H
InChIKeyAZPZSBHFHLPVMJ-UHFFFAOYSA-N
XLogP13.34
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene with MolForge

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Related Compounds

11-naphtho[1,2-b][1]benzothiol-5-ylnaphtho[2,3-b][1]benzofuran
CID 54020986
6-(10-naphtho[2,3-b][1]benzothiol-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712257
6-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122425732
6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712343
6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 122426050
6-[10-(3-phenylnaphthalen-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712320
6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712240
4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene
CID 155334507
6-[10-(2-dibenzothiophen-4-ylphenyl)anthracen-9-yl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 163948845
5-(10-dibenzothiophen-4-yl-2-naphthalen-1-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163526877
1-[4-[10-(15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaen-6-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 177265153
6-[4-(10-dibenzofuran-1-ylanthracen-9-yl)naphthalen-1-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712329

Frequently Asked Questions

What is the IUPAC name of 6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?
The IUPAC name of 6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene (CID 162712281) is 6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene.
What is the SMILES notation for 6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?
The canonical SMILES for 6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene is c1ccc2c(-c3c4ccccc4c(-c4cc5cccc6oc7cccc4c7c56)c4ccccc34)c3sc4ccccc4c3cc2c1.
What is the InChIKey of 6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?
The InChIKey is AZPZSBHFHLPVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24OS/c1-2-13-27-25(11-1)23-35-28-14-7-8-22-38(28)46-44(35)43(27)41-31-17-5-3-15-29(31)40(30-16-4-6-18-32(30)41)34-24-26-12-9-20-36-39(26)42-33(34)19-10-21-37(42)45-36/h1-24H.
What are the key properties of 6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?
6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene has a molecular weight of 600.74 g/mol, XLogP of 13.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 162712281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).