6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole

C58H38S2 — CID 155333545

IUPAC6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole
SMILESC/C=C\C=C(/C)c1ccccc1-c1c2cccc(-c3c4ccccc4cc4c3sc3ccccc34)c2cc2c(-c3c4ccccc4cc4c3sc3ccccc34)cccc12
InChIInChI=1S/C58H38S2/c1-3-4-17-35(2)38-20-9-10-25-43(38)54-44-26-15-28-46(55-39-21-7-5-18-36(39)32-50-41-23-11-13-30-52(41)59-57(50)55)48(44)34-49-45(54)27-16-29-47(49)56-40-22-8-6-19-37(40)33-51-42-24-12-14-31-53(42)60-58(51)56/h3-34H,1-2H3/b4-3-,35-17+
InChIKeyDQBWSIBFXAEJBW-AUOOKGHZSA-N
MW799.08 g/mol
LogP18.02
Rot. Bonds5

About 6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole

6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole (PubChem CID 155333545) has the molecular formula C58H38S2 and a molecular weight of 799.08 g/mol. Its IUPAC name is 6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole
PubChem CID155333545
Molecular FormulaC58H38S2
Molecular Weight799.08 g/mol
Exact Mass798.24
IUPAC Name6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole
SMILESC/C=C\C=C(/C)c1ccccc1-c1c2cccc(-c3c4ccccc4cc4c3sc3ccccc34)c2cc2c(-c3c4ccccc4cc4c3sc3ccccc34)cccc12
InChIInChI=1S/C58H38S2/c1-3-4-17-35(2)38-20-9-10-25-43(38)54-44-26-15-28-46(55-39-21-7-5-18-36(39)32-50-41-23-11-13-30-52(41)59-57(50)55)48(44)34-49-45(54)27-16-29-47(49)56-40-22-8-6-19-37(40)33-51-42-24-12-14-31-53(42)60-58(51)56/h3-34H,1-2H3/b4-3-,35-17+
InChIKeyDQBWSIBFXAEJBW-AUOOKGHZSA-N
XLogP18.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.08
LogP ≤ 518.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole with MolForge

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Related Compounds

5-hexa-2,4-dien-2-ylbenzo[10]annulene
CID 123186746
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
7-[4-[10-[(2E,4Z)-hexa-2,4-dien-2-yl]anthracen-9-yl]naphthalen-1-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene
CID 130213977
4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene
CID 155334507
6-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 122426050
1,10-dinaphthalen-1-ylanthracene
CID 58645117
6-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122425732
2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 122426411
16-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 130186410
7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122426281
4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene
CID 155475534
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122426136

Frequently Asked Questions

What is the IUPAC name of 6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole?
The IUPAC name of 6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole (CID 155333545) is 6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole is C/C=C\C=C(/C)c1ccccc1-c1c2cccc(-c3c4ccccc4cc4c3sc3ccccc34)c2cc2c(-c3c4ccccc4cc4c3sc3ccccc34)cccc12.
What is the InChIKey of 6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole?
The InChIKey is DQBWSIBFXAEJBW-AUOOKGHZSA-N. The full InChI is InChI=1S/C58H38S2/c1-3-4-17-35(2)38-20-9-10-25-43(38)54-44-26-15-28-46(55-39-21-7-5-18-36(39)32-50-41-23-11-13-30-52(41)59-57(50)55)48(44)34-49-45(54)27-16-29-47(49)56-40-22-8-6-19-37(40)33-51-42-24-12-14-31-53(42)60-58(51)56/h3-34H,1-2H3/b4-3-,35-17+.
What are the key properties of 6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole?
6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole has a molecular weight of 799.08 g/mol, XLogP of 18.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-[2-[(2E,4Z)-hexa-2,4-dien-2-yl]phenyl]-8-naphtho[2,3-b][1]benzothiol-6-ylanthracen-1-yl]naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 155333545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).