13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene

C35H24OS — CID 22955594

IUPAC13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene
SMILESC1=CC(c2ccccc2)(c2ccccc2)Oc2c1c1c(c3sc4ccccc4c23)-c2ccccc2CC1
InChIInChI=1S/C35H24OS/c1-3-12-24(13-4-1)35(25-14-5-2-6-15-25)22-21-28-27-20-19-23-11-7-8-16-26(23)31(27)34-32(33(28)36-35)29-17-9-10-18-30(29)37-34/h1-18,21-22H,19-20H2
InChIKeyQIYJJTDAYHJZAE-UHFFFAOYSA-N
MW492.64 g/mol
LogP9.17
Rot. Bonds2

About 13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene

13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene (PubChem CID 22955594) has the molecular formula C35H24OS and a molecular weight of 492.64 g/mol. Its IUPAC name is 13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene.

Molecular Properties

Compound Name13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene
PubChem CID22955594
Molecular FormulaC35H24OS
Molecular Weight492.64 g/mol
Exact Mass492.15
IUPAC Name13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene
SMILESC1=CC(c2ccccc2)(c2ccccc2)Oc2c1c1c(c3sc4ccccc4c23)-c2ccccc2CC1
InChIInChI=1S/C35H24OS/c1-3-12-24(13-4-1)35(25-14-5-2-6-15-25)22-21-28-27-20-19-23-11-7-8-16-26(23)31(27)34-32(33(28)36-35)29-17-9-10-18-30(29)37-34/h1-18,21-22H,19-20H2
InChIKeyQIYJJTDAYHJZAE-UHFFFAOYSA-N
XLogP9.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene with MolForge

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Related Compounds

N,N-dimethyl-4-(5-phenyl-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)aniline
CID 23550855
3,3-diphenyl-[1]benzothiolo[2,3-f]chromene
CID 101162199
4-(1,3-benzodioxol-5-yl)-4-(4-methylphenyl)-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
CID 58184552
ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate
CID 143048629
9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one
CID 101408170
21,21,22,22-tetramethyl-4,4-diphenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8,10,12,15,17,19-nonaene
CID 59480312
2,2,5-triphenylbenzo[h]chromene
CID 13007765
1',1',5',5'-tetramethyl-5,5-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083226
19,19-diphenyl-20-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17-nonaene
CID 170219409
5-methyl-2,2-diphenylbenzo[h]chromene
CID 23371123
18-thiaheptacyclo[17.14.0.02,17.03,8.011,16.020,25.028,33]tritriaconta-1(19),2(17),3,5,7,11,13,15,20,22,24,28,30,32-tetradecaene
CID 134848386
14,14-diphenyl-13-oxahexacyclo[16.8.1.02,11.05,10.012,17.021,26]heptacosa-1(27),2(11),3,5,7,9,12(17),15,21,23,25-undecaene
CID 143048643

Frequently Asked Questions

What is the IUPAC name of 13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene?
The IUPAC name of 13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene (CID 22955594) is 13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene.
What is the SMILES notation for 13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene?
The canonical SMILES for 13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene is C1=CC(c2ccccc2)(c2ccccc2)Oc2c1c1c(c3sc4ccccc4c23)-c2ccccc2CC1.
What is the InChIKey of 13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene?
The InChIKey is QIYJJTDAYHJZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24OS/c1-3-12-24(13-4-1)35(25-14-5-2-6-15-25)22-21-28-27-20-19-23-11-7-8-16-26(23)31(27)34-32(33(28)36-35)29-17-9-10-18-30(29)37-34/h1-18,21-22H,19-20H2.
What are the key properties of 13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene?
13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene has a molecular weight of 492.64 g/mol, XLogP of 9.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene is sourced from PubChem (CID 22955594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).