3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline

C45H27NS — CID 129134367

IUPAC3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)ncc5sc7ccccc7c56)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C45H27NS/c1-2-10-31-25-33(22-19-28(31)9-1)44-36-13-5-3-11-34(36)43(35-12-4-6-14-37(35)44)30-20-17-29(18-21-30)32-23-24-38-40(26-32)46-27-42-45(38)39-15-7-8-16-41(39)47-42/h1-27H
InChIKeySYCSIHPCEHUFSR-UHFFFAOYSA-N
MW613.79 g/mol
LogP13.06
Rot. Bonds3

About 3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline

3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 129134367) has the molecular formula C45H27NS and a molecular weight of 613.79 g/mol. Its IUPAC name is 3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID129134367
Molecular FormulaC45H27NS
Molecular Weight613.79 g/mol
Exact Mass613.19
IUPAC Name3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)ncc5sc7ccccc7c56)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C45H27NS/c1-2-10-31-25-33(22-19-28(31)9-1)44-36-13-5-3-11-34(36)43(35-12-4-6-14-37(35)44)30-20-17-29(18-21-30)32-23-24-38-40(26-32)46-27-42-45(38)39-15-7-8-16-41(39)47-42/h1-27H
InChIKeySYCSIHPCEHUFSR-UHFFFAOYSA-N
XLogP13.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.79
LogP ≤ 513.06
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

3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
CID 122415548
18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163943562
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426398
6-(10-naphthalen-2-ylanthracen-9-yl)-18-(10-phenylanthracen-9-yl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182796
5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 129134302
7,12-bis(6-naphthalen-2-ylnaphthalen-2-yl)benzo[j]phenanthridine
CID 59183805
9-naphthalen-2-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 21022512
7-(10-naphthalen-2-ylanthracen-9-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122415909
[4-([1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-triphenylsilane;3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159933384
19-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130190907
9-(4-naphthalen-2-ylphenyl)-10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 123965396
3-(8-dibenzothiophen-3-yl-5-naphthalen-2-yl-6,10-diphenylbenzo[a]tetracen-13-yl)dibenzothiophene
CID 89178110

Frequently Asked Questions

What is the IUPAC name of 3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 129134367) is 3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)ncc5sc7ccccc7c56)cc4)c4ccccc34)ccc2c1.
What is the InChIKey of 3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is SYCSIHPCEHUFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NS/c1-2-10-31-25-33(22-19-28(31)9-1)44-36-13-5-3-11-34(36)43(35-12-4-6-14-37(35)44)30-20-17-29(18-21-30)32-23-24-38-40(26-32)46-27-42-45(38)39-15-7-8-16-41(39)47-42/h1-27H.
What are the key properties of 3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 613.79 g/mol, XLogP of 13.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 129134367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).