11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene

C38H22S — CID 164845605

IUPAC11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4cc5ccc6cccc7c8cccc9sc4c(c98)c5c67)cc3)cc2)cc1
InChIInChI=1S/C38H22S/c1-2-6-23(7-3-1)24-12-14-25(15-13-24)26-16-18-27(19-17-26)32-22-29-21-20-28-8-4-9-30-31-10-5-11-33-36(31)37(38(32)39-33)35(29)34(28)30/h1-22H
InChIKeyCMLRDGCQPINIRS-UHFFFAOYSA-N
MW510.66 g/mol
LogP11.39
Rot. Bonds3

About 11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene

11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene (PubChem CID 164845605) has the molecular formula C38H22S and a molecular weight of 510.66 g/mol. Its IUPAC name is 11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene.

Molecular Properties

Compound Name11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene
PubChem CID164845605
Molecular FormulaC38H22S
Molecular Weight510.66 g/mol
Exact Mass510.14
IUPAC Name11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4cc5ccc6cccc7c8cccc9sc4c(c98)c5c67)cc3)cc2)cc1
InChIInChI=1S/C38H22S/c1-2-6-23(7-3-1)24-12-14-25(15-13-24)26-16-18-27(19-17-26)32-22-29-21-20-28-8-4-9-30-31-10-5-11-33-36(31)37(38(32)39-33)35(29)34(28)30/h1-22H
InChIKeyCMLRDGCQPINIRS-UHFFFAOYSA-N
XLogP11.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

20-(10-phenylanthracen-9-yl)-23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene
CID 158596469
11-[10-(3,5-diphenylphenyl)anthracen-9-yl]-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 147493921
2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]-1,3,5-triazine
CID 171051434
6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 177264953
11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene
CID 164845553
7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972796
7-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972797
11-(10-phenanthren-3-ylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 164818101
4-(4-dibenzothiophen-1-ylphenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-phenylpyrimidine
CID 167410446
4-dibenzothiophen-1-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine
CID 167411697
14-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
CID 130190818
4-[10-(4-phenylphenyl)anthracen-9-yl]pyrene
CID 58672227

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene?
The IUPAC name of 11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene (CID 164845605) is 11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene.
What is the SMILES notation for 11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene?
The canonical SMILES for 11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene is c1ccc(-c2ccc(-c3ccc(-c4cc5ccc6cccc7c8cccc9sc4c(c98)c5c67)cc3)cc2)cc1.
What is the InChIKey of 11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene?
The InChIKey is CMLRDGCQPINIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22S/c1-2-6-23(7-3-1)24-12-14-25(15-13-24)26-16-18-27(19-17-26)32-22-29-21-20-28-8-4-9-30-31-10-5-11-33-36(31)37(38(32)39-33)35(29)34(28)30/h1-22H.
What are the key properties of 11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene?
11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene has a molecular weight of 510.66 g/mol, XLogP of 11.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(4-phenylphenyl)phenyl]-9-thiahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene is sourced from PubChem (CID 164845605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).