5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile

C52H29N5O — CID 129127794

IUPAC5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile
SMILESN#Cc1ccc2c(c1)nc1c3ccccc3c3oc4ccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)cc4c3n21
InChIInChI=1S/C52H29N5O/c53-30-31-18-22-48-43(26-31)54-52-39-15-5-4-14-38(39)51-50(57(48)52)42-29-35(21-25-49(42)58-51)56-45-17-9-7-13-37(45)41-28-33(20-24-47(41)56)32-19-23-46-40(27-32)36-12-6-8-16-44(36)55(46)34-10-2-1-3-11-34/h1-29H
InChIKeyFGYBMYRFEDVZRX-UHFFFAOYSA-N
MW739.84 g/mol
LogP13.27
Rot. Bonds3

About 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile

5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile (PubChem CID 129127794) has the molecular formula C52H29N5O and a molecular weight of 739.84 g/mol. Its IUPAC name is 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile.

Molecular Properties

Compound Name5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile
PubChem CID129127794
Molecular FormulaC52H29N5O
Molecular Weight739.84 g/mol
Exact Mass739.24
IUPAC Name5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile
SMILESN#Cc1ccc2c(c1)nc1c3ccccc3c3oc4ccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)cc4c3n21
InChIInChI=1S/C52H29N5O/c53-30-31-18-22-48-43(26-31)54-52-39-15-5-4-14-38(39)51-50(57(48)52)42-29-35(21-25-49(42)58-51)56-45-17-9-7-13-37(45)41-28-33(20-24-47(41)56)32-19-23-46-40(27-32)36-12-6-8-16-44(36)55(46)34-10-2-1-3-11-34/h1-29H
InChIKeyFGYBMYRFEDVZRX-UHFFFAOYSA-N
XLogP13.27
TPSA64.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.84
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile?
The IUPAC name of 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile (CID 129127794) is 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile.
What is the SMILES notation for 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile?
The canonical SMILES for 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile is N#Cc1ccc2c(c1)nc1c3ccccc3c3oc4ccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)cc4c3n21.
What is the InChIKey of 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile?
The InChIKey is FGYBMYRFEDVZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N5O/c53-30-31-18-22-48-43(26-31)54-52-39-15-5-4-14-38(39)51-50(57(48)52)42-29-35(21-25-49(42)58-51)56-45-17-9-7-13-37(45)41-28-33(20-24-47(41)56)32-19-23-46-40(27-32)36-12-6-8-16-44(36)55(46)34-10-2-1-3-11-34/h1-29H.
What are the key properties of 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile?
5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile has a molecular weight of 739.84 g/mol, XLogP of 13.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19(24),20,22-undecaene-21-carbonitrile is sourced from PubChem (CID 129127794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).