5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene

C61H39N — CID 118242690

IUPAC5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
SMILESc1ccc(-c2ccc(-c3cc4c5c(c3)c3cc(-c6ccc(-c7ccccc7)cc6-c6ccccc6)cc6c3n5C(c3ccccc3-4)c3ccccc3-6)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C61H39N/c1-5-17-39(18-6-1)43-29-31-47(53(33-43)41-21-9-3-10-22-41)45-35-55-49-25-13-15-27-51(49)59-52-28-16-14-26-50(52)56-36-46(38-58-57(37-45)60(55)62(59)61(56)58)48-32-30-44(40-19-7-2-8-20-40)34-54(48)42-23-11-4-12-24-42/h1-38,59H
InChIKeyCOIZKOTWZQQBGW-UHFFFAOYSA-N
MW785.99 g/mol
LogP16.40
Rot. Bonds6

About 5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene

5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene (PubChem CID 118242690) has the molecular formula C61H39N and a molecular weight of 785.99 g/mol. Its IUPAC name is 5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene.

Molecular Properties

Compound Name5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
PubChem CID118242690
Molecular FormulaC61H39N
Molecular Weight785.99 g/mol
Exact Mass785.31
IUPAC Name5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
SMILESc1ccc(-c2ccc(-c3cc4c5c(c3)c3cc(-c6ccc(-c7ccccc7)cc6-c6ccccc6)cc6c3n5C(c3ccccc3-4)c3ccccc3-6)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C61H39N/c1-5-17-39(18-6-1)43-29-31-47(53(33-43)41-21-9-3-10-22-41)45-35-55-49-25-13-15-27-51(49)59-52-28-16-14-26-50(52)56-36-46(38-58-57(37-45)60(55)62(59)61(56)58)48-32-30-44(40-19-7-2-8-20-40)34-54(48)42-23-11-4-12-24-42/h1-38,59H
InChIKeyCOIZKOTWZQQBGW-UHFFFAOYSA-N
XLogP16.40
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.99
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The IUPAC name of 5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene (CID 118242690) is 5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene.
What is the SMILES notation for 5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The canonical SMILES for 5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene is c1ccc(-c2ccc(-c3cc4c5c(c3)c3cc(-c6ccc(-c7ccccc7)cc6-c6ccccc6)cc6c3n5C(c3ccccc3-4)c3ccccc3-6)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The InChIKey is COIZKOTWZQQBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N/c1-5-17-39(18-6-1)43-29-31-47(53(33-43)41-21-9-3-10-22-41)45-35-55-49-25-13-15-27-51(49)59-52-28-16-14-26-50(52)56-36-46(38-58-57(37-45)60(55)62(59)61(56)58)48-32-30-44(40-19-7-2-8-20-40)34-54(48)42-23-11-4-12-24-42/h1-38,59H.
What are the key properties of 5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene has a molecular weight of 785.99 g/mol, XLogP of 16.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,23-bis(2,4-diphenylphenyl)-1-azaheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene is sourced from PubChem (CID 118242690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).