11-[(2-chloro-4-phenylphenyl)methyl]-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

C35H21ClS2 — CID 163589560

IUPAC11-[(2-chloro-4-phenylphenyl)methyl]-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
SMILESClc1cc(-c2ccccc2)ccc1Cc1cc2ccc3sc4ccccc4c3c2c2c1sc1ccccc12
InChIInChI=1S/C35H21ClS2/c36-28-20-22(21-8-2-1-3-9-21)14-15-23(28)18-25-19-24-16-17-31-33(26-10-4-6-12-29(26)37-31)32(24)34-27-11-5-7-13-30(27)38-35(25)34/h1-17,19-20H,18H2
InChIKeyGOJOPURVCIYMCJ-UHFFFAOYSA-N
MW541.14 g/mol
LogP11.49
Rot. Bonds3

About 11-[(2-chloro-4-phenylphenyl)methyl]-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

11-[(2-chloro-4-phenylphenyl)methyl]-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 (PubChem CID 163589560) has the molecular formula C35H21ClS2 and a molecular weight of 541.14 g/mol. Its IUPAC name is 11-[(2-chloro-4-phenylphenyl)methyl]-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.

Molecular Properties

Compound Name11-[(2-chloro-4-phenylphenyl)methyl]-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
PubChem CID163589560
Molecular FormulaC35H21ClS2
Molecular Weight541.14 g/mol
Exact Mass540.08
IUPAC Name11-[(2-chloro-4-phenylphenyl)methyl]-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
SMILESClc1cc(-c2ccccc2)ccc1Cc1cc2ccc3sc4ccccc4c3c2c2c1sc1ccccc12
InChIInChI=1S/C35H21ClS2/c36-28-20-22(21-8-2-1-3-9-21)14-15-23(28)18-25-19-24-16-17-31-33(26-10-4-6-12-29(26)37-31)32(24)34-27-11-5-7-13-30(27)38-35(25)34/h1-17,19-20H,18H2
InChIKeyGOJOPURVCIYMCJ-UHFFFAOYSA-N
XLogP11.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.14
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 11-[(2-chloro-4-phenylphenyl)methyl]-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 with MolForge

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Related Compounds

18-[4-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19,22-undecaene
CID 130186238
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
6-[4-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190832
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
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
19-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
CID 130212993
6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
CID 130212924
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
2-phenyl-4-(4-phenylphenyl)-6-(18-thiahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-yl)-1,3,5-triazine
CID 164721675
7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-3,24-dithiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 163919347
2-[3-(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134430175
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

Frequently Asked Questions

What is the IUPAC name of 11-[(2-chloro-4-phenylphenyl)methyl]-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?
The IUPAC name of 11-[(2-chloro-4-phenylphenyl)methyl]-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 163589560) is 11-[(2-chloro-4-phenylphenyl)methyl]-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.
What is the SMILES notation for 11-[(2-chloro-4-phenylphenyl)methyl]-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?
The canonical SMILES for 11-[(2-chloro-4-phenylphenyl)methyl]-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 is Clc1cc(-c2ccccc2)ccc1Cc1cc2ccc3sc4ccccc4c3c2c2c1sc1ccccc12.
What is the InChIKey of 11-[(2-chloro-4-phenylphenyl)methyl]-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?
The InChIKey is GOJOPURVCIYMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21ClS2/c36-28-20-22(21-8-2-1-3-9-21)14-15-23(28)18-25-19-24-16-17-31-33(26-10-4-6-12-29(26)37-31)32(24)34-27-11-5-7-13-30(27)38-35(25)34/h1-17,19-20H,18H2.
What are the key properties of 11-[(2-chloro-4-phenylphenyl)methyl]-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?
11-[(2-chloro-4-phenylphenyl)methyl]-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 has a molecular weight of 541.14 g/mol, XLogP of 11.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-chloro-4-phenylphenyl)methyl]-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 is sourced from PubChem (CID 163589560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).