4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C78H46N10O — CID 58059088

IUPAC4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-n2c3ccncc3c3cc(-c4cc(-c5ccc6c(c5)c5cnccc5n6-c5ccccc5)c5oc6c(-c7ccc8c(c7)c7cnccc7n8-c7ccccc7)cc(-c7ccc8c(c7)c7cnccc7n8-c7ccccc7)nc6c5n4)ccc32)cc1
InChIInChI=1S/C78H46N10O/c1-5-13-51(14-6-1)85-67-25-21-47(37-57(67)61-43-79-33-29-71(61)85)55-41-65(49-23-27-69-59(39-49)63-45-81-35-31-73(63)87(69)53-17-9-3-10-18-53)83-75-76-78(89-77(55)75)56(48-22-26-68-58(38-48)62-44-80-34-30-72(62)86(68)52-15-7-2-8-16-52)42-66(84-76)50-24-28-70-60(40-50)64-46-82-36-32-74(64)88(70)54-19-11-4-12-20-54/h1-46H
InChIKeyVUTCWEIQSVUYAK-UHFFFAOYSA-N
MW1139.30 g/mol
LogP19.01
Rot. Bonds8

About 4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58059088) has the molecular formula C78H46N10O and a molecular weight of 1139.30 g/mol. Its IUPAC name is 4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58059088
Molecular FormulaC78H46N10O
Molecular Weight1139.30 g/mol
Exact Mass1138.39
IUPAC Name4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-n2c3ccncc3c3cc(-c4cc(-c5ccc6c(c5)c5cnccc5n6-c5ccccc5)c5oc6c(-c7ccc8c(c7)c7cnccc7n8-c7ccccc7)cc(-c7ccc8c(c7)c7cnccc7n8-c7ccccc7)nc6c5n4)ccc32)cc1
InChIInChI=1S/C78H46N10O/c1-5-13-51(14-6-1)85-67-25-21-47(37-57(67)61-43-79-33-29-71(61)85)55-41-65(49-23-27-69-59(39-49)63-45-81-35-31-73(63)87(69)53-17-9-3-10-18-53)83-75-76-78(89-77(55)75)56(48-22-26-68-58(38-48)62-44-80-34-30-72(62)86(68)52-15-7-2-8-16-52)42-66(84-76)50-24-28-70-60(40-50)64-46-82-36-32-74(64)88(70)54-19-11-4-12-20-54/h1-46H
InChIKeyVUTCWEIQSVUYAK-UHFFFAOYSA-N
XLogP19.01
TPSA110.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.30
LogP ≤ 519.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-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 4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-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 4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58059088) is 4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-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 4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-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 4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-n2c3ccncc3c3cc(-c4cc(-c5ccc6c(c5)c5cnccc5n6-c5ccccc5)c5oc6c(-c7ccc8c(c7)c7cnccc7n8-c7ccccc7)cc(-c7ccc8c(c7)c7cnccc7n8-c7ccccc7)nc6c5n4)ccc32)cc1.
What is the InChIKey of 4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is VUTCWEIQSVUYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46N10O/c1-5-13-51(14-6-1)85-67-25-21-47(37-57(67)61-43-79-33-29-71(61)85)55-41-65(49-23-27-69-59(39-49)63-45-81-35-31-73(63)87(69)53-17-9-3-10-18-53)83-75-76-78(89-77(55)75)56(48-22-26-68-58(38-48)62-44-80-34-30-72(62)86(68)52-15-7-2-8-16-52)42-66(84-76)50-24-28-70-60(40-50)64-46-82-36-32-74(64)88(70)54-19-11-4-12-20-54/h1-46H.
What are the key properties of 4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-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 1139.30 g/mol, XLogP of 19.01, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,10,12-tetrakis(5-phenylpyrido[4,3-b]indol-8-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 58059088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).