2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene

C118H104S3 — CID 158877747

IUPAC2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene
SMILESCC(C)Cc1ccc2sc3c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc(CC(C)C)cc3c2c1.CC(C)c1ccc2sc3c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc(C(C)C)cc3c2c1.CCCCc1ccc2sc3c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc(CCCC)cc3c2c1
InChIInChI=1S/2C40H36S.C38H32S/c1-25(2)19-27-13-18-39-37(21-27)38-23-28(20-26(3)4)22-36(40(38)41-39)30-16-14-29(15-17-30)35-24-31-9-5-6-10-32(31)33-11-7-8-12-34(33)35;1-3-5-11-27-17-22-39-37(23-27)38-25-28(12-6-4-2)24-36(40(38)41-39)30-20-18-29(19-21-30)35-26-31-13-7-8-14-32(31)33-15-9-10-16-34(33)35;1-23(2)27-17-18-37-35(19-27)36-22-29(24(3)4)21-34(38(36)39-37)26-15-13-25(14-16-26)33-20-28-9-5-6-10-30(28)31-11-7-8-12-32(31)33/h5-18,21-26H,19-20H2,1-4H3;7-10,13-26H,3-6,11-12H2,1-2H3;5-24H,1-4H3
InChIKeyJCQLSPXMIPQGHC-UHFFFAOYSA-N
MW1618.33 g/mol
LogP36.41
Rot. Bonds18

About 2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene

2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene (PubChem CID 158877747) has the molecular formula C118H104S3 and a molecular weight of 1618.33 g/mol. Its IUPAC name is 2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene.

Molecular Properties

Compound Name2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene
PubChem CID158877747
Molecular FormulaC118H104S3
Molecular Weight1618.33 g/mol
Exact Mass1616.73
IUPAC Name2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene
SMILESCC(C)Cc1ccc2sc3c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc(CC(C)C)cc3c2c1.CC(C)c1ccc2sc3c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc(C(C)C)cc3c2c1.CCCCc1ccc2sc3c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc(CCCC)cc3c2c1
InChIInChI=1S/2C40H36S.C38H32S/c1-25(2)19-27-13-18-39-37(21-27)38-23-28(20-26(3)4)22-36(40(38)41-39)30-16-14-29(15-17-30)35-24-31-9-5-6-10-32(31)33-11-7-8-12-34(33)35;1-3-5-11-27-17-22-39-37(23-27)38-25-28(12-6-4-2)24-36(40(38)41-39)30-20-18-29(19-21-30)35-26-31-13-7-8-14-32(31)33-15-9-10-16-34(33)35;1-23(2)27-17-18-37-35(19-27)36-22-29(24(3)4)21-34(38(36)39-37)26-15-13-25(14-16-26)33-20-28-9-5-6-10-30(28)31-11-7-8-12-32(31)33/h5-18,21-26H,19-20H2,1-4H3;7-10,13-26H,3-6,11-12H2,1-2H3;5-24H,1-4H3
InChIKeyJCQLSPXMIPQGHC-UHFFFAOYSA-N
XLogP36.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001618.33
LogP ≤ 536.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene with MolForge

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Related Compounds

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9,21-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
CID 122229154
2-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
CID 166930500
8-propan-2-ylnaphtho[1,2-b][1]benzothiole
CID 158779749
9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 58426688
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CID 19815722
3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene
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4-[3-[9-(4-butylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzothiophene;4-[3-[9-(4-tert-butylphenyl)-10-phenylanthracen-2-yl]phenyl]dibenzothiophene;4-[3-[10-phenyl-9-(4-propan-2-ylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 159257076
9-naphthalen-2-yl-2-octylanthracene
CID 174689718
1,2-bis(3-methylbutyl)benzene;1,4-bis(2-methylpropyl)benzene;1-butyl-2-(2-methylpropyl)benzene;bis(1-(3-methylbutyl)-3-(2-methylpropyl)benzene);bis(1-(3-methylbutyl)-4-propan-2-ylbenzene);1-(4-methylpentyl)-2-(2-methylpropyl)benzene;1-(4-methylpentyl)-3-propan-2-ylbenzene
CID 161234989
6,18-bis(4-butylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene
CID 122229155

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene?
The IUPAC name of 2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene (CID 158877747) is 2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene.
What is the SMILES notation for 2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene?
The canonical SMILES for 2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene is CC(C)Cc1ccc2sc3c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc(CC(C)C)cc3c2c1.CC(C)c1ccc2sc3c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc(C(C)C)cc3c2c1.CCCCc1ccc2sc3c(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cc(CCCC)cc3c2c1.
What is the InChIKey of 2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene?
The InChIKey is JCQLSPXMIPQGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H36S.C38H32S/c1-25(2)19-27-13-18-39-37(21-27)38-23-28(20-26(3)4)22-36(40(38)41-39)30-16-14-29(15-17-30)35-24-31-9-5-6-10-32(31)33-11-7-8-12-34(33)35;1-3-5-11-27-17-22-39-37(23-27)38-25-28(12-6-4-2)24-36(40(38)41-39)30-20-18-29(19-21-30)35-26-31-13-7-8-14-32(31)33-15-9-10-16-34(33)35;1-23(2)27-17-18-37-35(19-27)36-22-29(24(3)4)21-34(38(36)39-37)26-15-13-25(14-16-26)33-20-28-9-5-6-10-30(28)31-11-7-8-12-32(31)33/h5-18,21-26H,19-20H2,1-4H3;7-10,13-26H,3-6,11-12H2,1-2H3;5-24H,1-4H3.
What are the key properties of 2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene?
2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene has a molecular weight of 1618.33 g/mol, XLogP of 36.41, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(2-methylpropyl)-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;2,8-dibutyl-4-(4-phenanthren-9-ylphenyl)dibenzothiophene;4-(4-phenanthren-9-ylphenyl)-2,8-di(propan-2-yl)dibenzothiophene is sourced from PubChem (CID 158877747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).