9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene

C38H23NS — CID 134184292

IUPAC9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4c5c6ccc7ccccc7c6sc5c5ccccc5c43)c2)cc1
InChIInChI=1S/C38H23NS/c1-2-11-24(12-3-1)26-14-10-15-27(23-26)39-33-20-9-8-19-31(33)34-35-32-22-21-25-13-4-5-16-28(25)37(32)40-38(35)30-18-7-6-17-29(30)36(34)39/h1-23H
InChIKeyONWMTIZGYIMBGX-UHFFFAOYSA-N
MW525.68 g/mol
LogP11.12
Rot. Bonds2

About 9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene

9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene (PubChem CID 134184292) has the molecular formula C38H23NS and a molecular weight of 525.68 g/mol. Its IUPAC name is 9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene.

Molecular Properties

Compound Name9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
PubChem CID134184292
Molecular FormulaC38H23NS
Molecular Weight525.68 g/mol
Exact Mass525.16
IUPAC Name9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4c5c6ccc7ccccc7c6sc5c5ccccc5c43)c2)cc1
InChIInChI=1S/C38H23NS/c1-2-11-24(12-3-1)26-14-10-15-27(23-26)39-33-20-9-8-19-31(33)34-35-32-22-21-25-13-4-5-16-28(25)37(32)40-38(35)30-18-7-6-17-29(30)36(34)39/h1-23H
InChIKeyONWMTIZGYIMBGX-UHFFFAOYSA-N
XLogP11.12
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene with MolForge

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Related Compounds

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
9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
CID 134183980
21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
CID 158198182
5-naphthalen-2-yl-12-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 142481966
5-(3-phenylphenyl)-12-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 164847593
5,12-bis[3-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598848
9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913879
12-(3-phenanthren-3-ylphenyl)-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359061
12-[3-(3-phenylphenyl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359076
12-(4-carbazol-9-ylphenyl)-5-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 134168741
5-phenyl-12-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 153011834
9-(3-methylphenyl)-18-[3-(4-phenylphenyl)phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 126501143

Frequently Asked Questions

What is the IUPAC name of 9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?
The IUPAC name of 9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene (CID 134184292) is 9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene.
What is the SMILES notation for 9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?
The canonical SMILES for 9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene is c1ccc(-c2cccc(-n3c4ccccc4c4c5c6ccc7ccccc7c6sc5c5ccccc5c43)c2)cc1.
What is the InChIKey of 9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?
The InChIKey is ONWMTIZGYIMBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23NS/c1-2-11-24(12-3-1)26-14-10-15-27(23-26)39-33-20-9-8-19-31(33)34-35-32-22-21-25-13-4-5-16-28(25)37(32)40-38(35)30-18-7-6-17-29(30)36(34)39/h1-23H.
What are the key properties of 9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene?
9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene has a molecular weight of 525.68 g/mol, XLogP of 11.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 134184292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).