9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene

C40H25NS — CID 122465993

IUPAC9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5c(ccc6c7ccccc7sc65)ccc43)c2)cc1
InChIInChI=1S/C40H25NS/c1-3-11-26(12-4-1)29-23-30(27-13-5-2-6-14-27)25-31(24-29)41-35-17-9-7-16-34(35)39-36(41)22-20-28-19-21-33-32-15-8-10-18-37(32)42-40(33)38(28)39/h1-25H
InChIKeyKCAJGDYGMIAVHI-UHFFFAOYSA-N
MW551.71 g/mol
LogP11.64
Rot. Bonds3

About 9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene

9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene (PubChem CID 122465993) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is 9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
PubChem CID122465993
Molecular FormulaC40H25NS
Molecular Weight551.71 g/mol
Exact Mass551.17
IUPAC Name9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5c(ccc6c7ccccc7sc65)ccc43)c2)cc1
InChIInChI=1S/C40H25NS/c1-3-11-26(12-4-1)29-23-30(27-13-5-2-6-14-27)25-31(24-29)41-35-17-9-7-16-34(35)39-36(41)22-20-28-19-21-33-32-15-8-10-18-37(32)42-40(33)38(28)39/h1-25H
InChIKeyKCAJGDYGMIAVHI-UHFFFAOYSA-N
XLogP11.64
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene with MolForge

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Related Compounds

9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 122466058
9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122466023
12-dibenzothiophen-4-yl-5-(3,5-diphenylphenyl)indolo[3,2-c]carbazole
CID 171414814
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
9-[4-(3,5-diphenylphenyl)phenyl]-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122466081
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 171402662
14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 170116120
5-[3-[2-dibenzothiophen-1-yl-6-(3-phenylphenyl)-4-pyridinyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154571
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 118502961
3-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
CID 140922299
3-dibenzothiophen-4-yl-9-(3,5-diphenylphenyl)carbazole
CID 118228376
9-(4-carbazol-9-ylphenyl)-14-(3,5-diphenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118318959

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The IUPAC name of 9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene (CID 122465993) is 9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene.
What is the SMILES notation for 9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The canonical SMILES for 9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5c(ccc6c7ccccc7sc65)ccc43)c2)cc1.
What is the InChIKey of 9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The InChIKey is KCAJGDYGMIAVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-3-11-26(12-4-1)29-23-30(27-13-5-2-6-14-27)25-31(24-29)41-35-17-9-7-16-34(35)39-36(41)22-20-28-19-21-33-32-15-8-10-18-37(32)42-40(33)38(28)39/h1-25H.
What are the key properties of 9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene has a molecular weight of 551.71 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-diphenylphenyl)-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 122465993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).