4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C56H34N6O — CID 118517062

IUPAC4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-c2cccc(-n3c4cc(-c5ccc6oc7ccc(-c8ccc9c%10cccnc%10n(-c%10cccc(-c%11ccccc%11)c%10)c9c8)nc7c6n5)ccc4c4cccnc43)c2)cc1
InChIInChI=1S/C56H34N6O/c1-3-11-35(12-4-1)37-15-7-17-41(31-37)61-49-33-39(21-23-43(49)45-19-9-29-57-55(45)61)47-25-27-51-53(59-47)54-52(63-51)28-26-48(60-54)40-22-24-44-46-20-10-30-58-56(46)62(50(44)34-40)42-18-8-16-38(32-42)36-13-5-2-6-14-36/h1-34H
InChIKeyYODLQIXXWJNVPH-UHFFFAOYSA-N
MW806.93 g/mol
LogP14.03
Rot. Bonds6

About 4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 118517062) has the molecular formula C56H34N6O and a molecular weight of 806.93 g/mol. Its IUPAC name is 4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID118517062
Molecular FormulaC56H34N6O
Molecular Weight806.93 g/mol
Exact Mass806.28
IUPAC Name4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-c2cccc(-n3c4cc(-c5ccc6oc7ccc(-c8ccc9c%10cccnc%10n(-c%10cccc(-c%11ccccc%11)c%10)c9c8)nc7c6n5)ccc4c4cccnc43)c2)cc1
InChIInChI=1S/C56H34N6O/c1-3-11-35(12-4-1)37-15-7-17-41(31-37)61-49-33-39(21-23-43(49)45-19-9-29-57-55(45)61)47-25-27-51-53(59-47)54-52(63-51)28-26-48(60-54)40-22-24-44-46-20-10-30-58-56(46)62(50(44)34-40)42-18-8-16-38(32-42)36-13-5-2-6-14-36/h1-34H
InChIKeyYODLQIXXWJNVPH-UHFFFAOYSA-N
XLogP14.03
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.93
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 118517062) is 4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-c2cccc(-n3c4cc(-c5ccc6oc7ccc(-c8ccc9c%10cccnc%10n(-c%10cccc(-c%11ccccc%11)c%10)c9c8)nc7c6n5)ccc4c4cccnc43)c2)cc1.
What is the InChIKey of 4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is YODLQIXXWJNVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N6O/c1-3-11-35(12-4-1)37-15-7-17-41(31-37)61-49-33-39(21-23-43(49)45-19-9-29-57-55(45)61)47-25-27-51-53(59-47)54-52(63-51)28-26-48(60-54)40-22-24-44-46-20-10-30-58-56(46)62(50(44)34-40)42-18-8-16-38(32-42)36-13-5-2-6-14-36/h1-34H.
What are the key properties of 4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 806.93 g/mol, XLogP of 14.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-bis[9-(3-phenylphenyl)pyrido[2,3-b]indol-7-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 118517062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).