20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene

C45H30N4S — CID 129128010

IUPAC20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene
SMILESC1=CC(c2ccc(-c3ccc4sc5c(c4c3)-c3ccccc3C3Nc4ccccc4N53)cc2)Nc2c1ccc1ccc(-c3ccccc3)nc21
InChIInChI=1S/C45H30N4S/c1-2-8-28(9-3-1)36-23-20-30-18-19-31-21-24-37(47-43(31)42(30)46-36)29-16-14-27(15-17-29)32-22-25-40-35(26-32)41-33-10-4-5-11-34(33)44-48-38-12-6-7-13-39(38)49(44)45(41)50-40/h1-26,37,44,47-48H
InChIKeyZBTZKQFEZJBDOL-UHFFFAOYSA-N
MW658.83 g/mol
LogP12.21
Rot. Bonds3

About 20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene

20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene (PubChem CID 129128010) has the molecular formula C45H30N4S and a molecular weight of 658.83 g/mol. Its IUPAC name is 20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene.

Molecular Properties

Compound Name20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene
PubChem CID129128010
Molecular FormulaC45H30N4S
Molecular Weight658.83 g/mol
Exact Mass658.22
IUPAC Name20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene
SMILESC1=CC(c2ccc(-c3ccc4sc5c(c4c3)-c3ccccc3C3Nc4ccccc4N53)cc2)Nc2c1ccc1ccc(-c3ccccc3)nc21
InChIInChI=1S/C45H30N4S/c1-2-8-28(9-3-1)36-23-20-30-18-19-31-21-24-37(47-43(31)42(30)46-36)29-16-14-27(15-17-29)32-22-25-40-35(26-32)41-33-10-4-5-11-34(33)44-48-38-12-6-7-13-39(38)49(44)45(41)50-40/h1-26,37,44,47-48H
InChIKeyZBTZKQFEZJBDOL-UHFFFAOYSA-N
XLogP12.21
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene with MolForge

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Related Compounds

2-[3-(2,4-diphenylquinazolin-6-yl)phenyl]-9-naphthalen-1-yl-1,2-dihydro-1,10-phenanthroline
CID 176785173
2-[2,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050133
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050126
2-[4-(1,2-dihydroquinolin-2-yl)phenyl]-4,6-dinaphthalen-2-ylbenzo[h]quinoline
CID 121441238
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;2-[3-[2-(3,5-diphenylphenyl)-10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]pyridine;2-[4-[2-(3,5-diphenylphenyl)-10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]pyridine
CID 159036101
2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline
CID 134410357
4,9-diphenyl-2-[4-(9-phenylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline
CID 59010497
2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 59010455
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline
CID 164810906
2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 138725059

Frequently Asked Questions

What is the IUPAC name of 20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene?
The IUPAC name of 20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene (CID 129128010) is 20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene.
What is the SMILES notation for 20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene?
The canonical SMILES for 20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene is C1=CC(c2ccc(-c3ccc4sc5c(c4c3)-c3ccccc3C3Nc4ccccc4N53)cc2)Nc2c1ccc1ccc(-c3ccccc3)nc21.
What is the InChIKey of 20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene?
The InChIKey is ZBTZKQFEZJBDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4S/c1-2-8-28(9-3-1)36-23-20-30-18-19-31-21-24-37(47-43(31)42(30)46-36)29-16-14-27(15-17-29)32-22-25-40-35(26-32)41-33-10-4-5-11-34(33)44-48-38-12-6-7-13-39(38)49(44)45(41)50-40/h1-26,37,44,47-48H.
What are the key properties of 20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene?
20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene has a molecular weight of 658.83 g/mol, XLogP of 12.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-(9-phenyl-1,2-dihydro-1,10-phenanthrolin-2-yl)phenyl]-24-thia-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,11,13,15,18(23),19,21-decaene is sourced from PubChem (CID 129128010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).