2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline

C48H30N2S — CID 155352362

IUPAC2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline
SMILESc1ccc(-c2cccc(-c3nc4ccccc4nc3C3Cc4ccccc4-c4c3c3sc5ccc6ccccc6c5c3c3ccccc43)c2)cc1
InChIInChI=1S/C48H30N2S/c1-2-13-29(14-3-1)31-17-12-18-33(27-31)46-47(50-40-24-11-10-23-39(40)49-46)38-28-32-16-5-7-20-35(32)42-36-21-8-9-22-37(36)44-43-34-19-6-4-15-30(34)25-26-41(43)51-48(44)45(38)42/h1-27,38H,28H2
InChIKeyDCBZLCLWJWUHNX-UHFFFAOYSA-N
MW666.85 g/mol
LogP12.99
Rot. Bonds3

About 2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline

2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline (PubChem CID 155352362) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline.

Molecular Properties

Compound Name2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline
PubChem CID155352362
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC Name2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline
SMILESc1ccc(-c2cccc(-c3nc4ccccc4nc3C3Cc4ccccc4-c4c3c3sc5ccc6ccccc6c5c3c3ccccc43)c2)cc1
InChIInChI=1S/C48H30N2S/c1-2-13-29(14-3-1)31-17-12-18-33(27-31)46-47(50-40-24-11-10-23-39(40)49-46)38-28-32-16-5-7-20-35(32)42-36-21-8-9-22-37(36)44-43-34-19-6-4-15-30(34)25-26-41(43)51-48(44)45(38)42/h1-27,38H,28H2
InChIKeyDCBZLCLWJWUHNX-UHFFFAOYSA-N
XLogP12.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426590
7-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972797
28-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 157334144
5-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 130188936
15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 129128911
N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline
CID 121261326
7-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzothiole
CID 164972796
17-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-(10-phenylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 161128165
14-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
CID 130190818
6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 161054592
5-[3-(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 130190837
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 134299574

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline?
The IUPAC name of 2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline (CID 155352362) is 2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline.
What is the SMILES notation for 2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline?
The canonical SMILES for 2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline is c1ccc(-c2cccc(-c3nc4ccccc4nc3C3Cc4ccccc4-c4c3c3sc5ccc6ccccc6c5c3c3ccccc43)c2)cc1.
What is the InChIKey of 2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline?
The InChIKey is DCBZLCLWJWUHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-13-29(14-3-1)31-17-12-18-33(27-31)46-47(50-40-24-11-10-23-39(40)49-46)38-28-32-16-5-7-20-35(32)42-36-21-8-9-22-37(36)44-43-34-19-6-4-15-30(34)25-26-41(43)51-48(44)45(38)42/h1-27,38H,28H2.
What are the key properties of 2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline?
2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline has a molecular weight of 666.85 g/mol, XLogP of 12.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylphenyl)-3-(29-thiaheptacyclo[16.11.0.02,11.05,10.012,17.019,28.020,25]nonacosa-1(18),2(11),5,7,9,12,14,16,19(28),20,22,24,26-tridecaen-3-yl)quinoxaline is sourced from PubChem (CID 155352362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).