3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide

C34H22O2S — CID 101161450

IUPAC3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide
SMILESO=S1(=O)Cc2cc3c(-c4ccccc4)c4c(c(-c5ccccc5)c3cc2C1)-c1cccc2cccc-4c12
InChIInChI=1S/C34H22O2S/c35-37(36)19-24-17-28-29(18-25(24)20-37)32(23-11-5-2-6-12-23)34-27-16-8-14-21-13-7-15-26(30(21)27)33(34)31(28)22-9-3-1-4-10-22/h1-18H,19-20H2
InChIKeyWUDLHDJTYNVCGD-UHFFFAOYSA-N
MW494.62 g/mol
LogP8.40
Rot. Bonds2

About 3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide

3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide (PubChem CID 101161450) has the molecular formula C34H22O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is 3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide.

Molecular Properties

Compound Name3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide
PubChem CID101161450
Molecular FormulaC34H22O2S
Molecular Weight494.62 g/mol
Exact Mass494.13
IUPAC Name3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide
SMILESO=S1(=O)Cc2cc3c(-c4ccccc4)c4c(c(-c5ccccc5)c3cc2C1)-c1cccc2cccc-4c12
InChIInChI=1S/C34H22O2S/c35-37(36)19-24-17-28-29(18-25(24)20-37)32(23-11-5-2-6-12-23)34-27-16-8-14-21-13-7-15-26(30(21)27)33(34)31(28)22-9-3-1-4-10-22/h1-18H,19-20H2
InChIKeyWUDLHDJTYNVCGD-UHFFFAOYSA-N
XLogP8.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide with MolForge

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Related Compounds

9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535154
tetrakis(7,12-diphenylbenzo[k]fluoranthene);ethane;methane
CID 160764907
8-methyl-7,12-diphenylbenzo[k]fluoranthene
CID 154225816
3,14-diphenyloctacyclo[17.9.2.02,15.04,13.06,11.016,29.020,25.026,30]triaconta-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26(30),27-pentadecaene
CID 123826742
5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58435252
7-chloro-12-phenylbenzo[k]fluoranthene
CID 15211989
benzo[k]fluoranthene;9-chloro-7,12-diphenylbenzo[k]fluoranthene
CID 159219608
2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole
CID 58535110
7,10-diphenyl-8-(4-phenylphenyl)fluoranthene
CID 59844130
5-(9,10-diphenylanthracen-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58535149
5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535151
5-(7,10-diphenylfluoranthen-8-yl)naphthalen-1-amine
CID 166868480

Frequently Asked Questions

What is the IUPAC name of 3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide?
The IUPAC name of 3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide (CID 101161450) is 3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide.
What is the SMILES notation for 3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide?
The canonical SMILES for 3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide is O=S1(=O)Cc2cc3c(-c4ccccc4)c4c(c(-c5ccccc5)c3cc2C1)-c1cccc2cccc-4c12.
What is the InChIKey of 3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide?
The InChIKey is WUDLHDJTYNVCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O2S/c35-37(36)19-24-17-28-29(18-25(24)20-37)32(23-11-5-2-6-12-23)34-27-16-8-14-21-13-7-15-26(30(21)27)33(34)31(28)22-9-3-1-4-10-22/h1-18H,19-20H2.
What are the key properties of 3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide?
3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide has a molecular weight of 494.62 g/mol, XLogP of 8.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-diphenyl-8λ6-thiahexacyclo[13.7.1.02,14.04,12.06,10.019,23]tricosa-1(22),2,4(12),5,10,13,15,17,19(23),20-decaene 8,8-dioxide is sourced from PubChem (CID 101161450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).