14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene

C45H31N3S — CID 155257227

IUPAC14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
SMILESC=Cc1c(/C=C\C)sc2c1c1ccccc1c1c2c2ccccc2n1-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cn1
InChIInChI=1S/C45H31N3S/c1-3-15-40-33(4-2)42-34-20-11-12-21-35(34)44-43(45(42)49-40)36-22-13-14-23-39(36)48(44)41-25-24-31(28-46-41)32-26-37(29-16-7-5-8-17-29)47-38(27-32)30-18-9-6-10-19-30/h3-28H,2H2,1H3/b15-3-
InChIKeyBANYBCPZVFOPAF-CQPUUCJISA-N
MW645.83 g/mol
LogP12.62
Rot. Bonds6

About 14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene

14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene (PubChem CID 155257227) has the molecular formula C45H31N3S and a molecular weight of 645.83 g/mol. Its IUPAC name is 14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene.

Molecular Properties

Compound Name14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
PubChem CID155257227
Molecular FormulaC45H31N3S
Molecular Weight645.83 g/mol
Exact Mass645.22
IUPAC Name14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
SMILESC=Cc1c(/C=C\C)sc2c1c1ccccc1c1c2c2ccccc2n1-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cn1
InChIInChI=1S/C45H31N3S/c1-3-15-40-33(4-2)42-34-20-11-12-21-35(34)44-43(45(42)49-40)36-22-13-14-23-39(36)48(44)41-25-24-31(28-46-41)32-26-37(29-16-7-5-8-17-29)47-38(27-32)30-18-9-6-10-19-30/h3-28H,2H2,1H3/b15-3-
InChIKeyBANYBCPZVFOPAF-CQPUUCJISA-N
XLogP12.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene with MolForge

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Related Compounds

4-ethenyl-20-[4-(1-phenylisoquinolin-3-yl)phenyl]-5-[(Z)-prop-1-enyl]-3-thia-20-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
CID 146385654
21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-14-oxa-3-thia-21-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
CID 145109986
11-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole
CID 118502886
5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
CID 146651451
11-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-[1]benzofuro[3,2-b]carbazole
CID 118502539
2-(2,6-diphenyl-4-pyridinyl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)-1,3-thiazole
CID 118300893
3-ethenyl-10-phenyl-1-[5-(4-phenylquinazolin-2-yl)-2-pyridinyl]-2-[(Z)-prop-1-enyl]pyrrolo[2,3-a]carbazole
CID 139430719
9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635083
buta-1,3-diene;9-[4-[4-[(1Z,3Z)-penta-1,3-dienyl]-6-phenylpyrimidin-2-yl]phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 144696773
9-(2,6-diphenylpyrimidin-4-yl)-25-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 118667464
9-[4-(4,6-diphenyl-2-pyridinyl)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 140913921
19-(4,6-diphenyl-2-pyridinyl)-9-phenyl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene
CID 140913938

Frequently Asked Questions

What is the IUPAC name of 14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene?
The IUPAC name of 14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene (CID 155257227) is 14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene.
What is the SMILES notation for 14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene?
The canonical SMILES for 14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene is C=Cc1c(/C=C\C)sc2c1c1ccccc1c1c2c2ccccc2n1-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cn1.
What is the InChIKey of 14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene?
The InChIKey is BANYBCPZVFOPAF-CQPUUCJISA-N. The full InChI is InChI=1S/C45H31N3S/c1-3-15-40-33(4-2)42-34-20-11-12-21-35(34)44-43(45(42)49-40)36-22-13-14-23-39(36)48(44)41-25-24-31(28-46-41)32-26-37(29-16-7-5-8-17-29)47-38(27-32)30-18-9-6-10-19-30/h3-28H,2H2,1H3/b15-3-.
What are the key properties of 14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene?
14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene has a molecular weight of 645.83 g/mol, XLogP of 12.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene is sourced from PubChem (CID 155257227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).