1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole

C39H32N2S — CID 156657637

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2ccc3sc4ccc5c6ccccc6ccc5c4c3c2)nc2ccccc21
InChIInChI=1S/C39H32N2S/c1-23(2)27-12-9-13-28(24(3)4)38(27)41-34-15-8-7-14-33(34)40-39(41)26-17-20-35-32(22-26)37-31-18-16-25-10-5-6-11-29(25)30(31)19-21-36(37)42-35/h5-24H,1-4H3
InChIKeySCIUPDHYHWTWKY-UHFFFAOYSA-N
MW560.77 g/mol
LogP11.61
Rot. Bonds4

About 1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole

1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole (PubChem CID 156657637) has the molecular formula C39H32N2S and a molecular weight of 560.77 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole
PubChem CID156657637
Molecular FormulaC39H32N2S
Molecular Weight560.77 g/mol
Exact Mass560.23
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2ccc3sc4ccc5c6ccccc6ccc5c4c3c2)nc2ccccc21
InChIInChI=1S/C39H32N2S/c1-23(2)27-12-9-13-28(24(3)4)38(27)41-34-15-8-7-14-33(34)40-39(41)26-17-20-35-32(22-26)37-31-18-16-25-10-5-6-11-29(25)30(31)19-21-36(37)42-35/h5-24H,1-4H3
InChIKeySCIUPDHYHWTWKY-UHFFFAOYSA-N
XLogP11.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-2-(17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18(23),19,21-dodecaen-21-yl)benzimidazole
CID 167355085
2-(8-methyldibenzothiophen-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657347
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole
CID 156660137
2-dibenzofuran-2-yl-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156656991
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile
CID 158365026
2-phenanthro[1,2-b][1]benzofuran-10-yl-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazole
CID 156659584
6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 129021034
1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole
CID 140593746
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzonitrile
CID 169301226
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-9-ethyl-1-methylcarbazole
CID 156658357
9-methyl-4-(2-phenylbenzimidazol-1-yl)-1,3-di(propan-2-yl)carbazole
CID 58400928
1-[2,6-di(propan-2-yl)phenyl]-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]sulfanylphenyl]benzimidazole
CID 140593650

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole (CID 156657637) is 1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole is CC(C)c1cccc(C(C)C)c1-n1c(-c2ccc3sc4ccc5c6ccccc6ccc5c4c3c2)nc2ccccc21.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole?
The InChIKey is SCIUPDHYHWTWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2S/c1-23(2)27-12-9-13-28(24(3)4)38(27)41-34-15-8-7-14-33(34)40-39(41)26-17-20-35-32(22-26)37-31-18-16-25-10-5-6-11-29(25)30(31)19-21-36(37)42-35/h5-24H,1-4H3.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole?
1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole has a molecular weight of 560.77 g/mol, XLogP of 11.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole is sourced from PubChem (CID 156657637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).