5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene

C38H24N2 — CID 155786806

IUPAC5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3)c3nc4c(nc23)C2c3ccccc3C4c3ccccc32)cc1
InChIInChI=1S/C38H24N2/c1-3-13-23(14-4-1)31-25-17-7-8-18-26(25)32(24-15-5-2-6-16-24)36-35(31)39-37-33-27-19-9-11-21-29(27)34(38(37)40-36)30-22-12-10-20-28(30)33/h1-22,33-34H
InChIKeyBDRNFKDNZNWTCB-UHFFFAOYSA-N
MW508.62 g/mol
LogP9.10
Rot. Bonds2

About 5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene

5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene (PubChem CID 155786806) has the molecular formula C38H24N2 and a molecular weight of 508.62 g/mol. Its IUPAC name is 5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene
PubChem CID155786806
Molecular FormulaC38H24N2
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC Name5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2c3ccccc3c(-c3ccccc3)c3nc4c(nc23)C2c3ccccc3C4c3ccccc32)cc1
InChIInChI=1S/C38H24N2/c1-3-13-23(14-4-1)31-25-17-7-8-18-26(25)32(24-15-5-2-6-16-24)36-35(31)39-37-33-27-19-9-11-21-29(27)34(38(37)40-36)30-22-12-10-20-28(30)33/h1-22,33-34H
InChIKeyBDRNFKDNZNWTCB-UHFFFAOYSA-N
XLogP9.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

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CID 155786820
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CID 135033998
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5,24-ditert-butyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;5,24-diphenyl-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene;24-isocyano-3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene-5-carbonitrile;3,9,20,26-tetrazadodecacyclo[26.6.6.611,18.02,27.04,25.06,23.08,21.010,19.012,17.029,34.035,40.041,46]hexatetraconta-2,4,6,8(21),9,12,14,16,19,22,24,26,29,31,33,35,37,39,41,43,45-henicosaene
CID 160620496
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ethane;5,6,11,12-tetraphenyltetracene
CID 91142519
methane;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene
CID 143224896
8-phenylhexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 59642385

Frequently Asked Questions

What is the IUPAC name of 5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene?
The IUPAC name of 5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene (CID 155786806) is 5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene is c1ccc(-c2c3ccccc3c(-c3ccccc3)c3nc4c(nc23)C2c3ccccc3C4c3ccccc32)cc1.
What is the InChIKey of 5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene?
The InChIKey is BDRNFKDNZNWTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N2/c1-3-13-23(14-4-1)31-25-17-7-8-18-26(25)32(24-15-5-2-6-16-24)36-35(31)39-37-33-27-19-9-11-21-29(27)34(38(37)40-36)30-22-12-10-20-28(30)33/h1-22,33-34H.
What are the key properties of 5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene?
5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene has a molecular weight of 508.62 g/mol, XLogP of 9.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-diphenyl-3,14-diazaheptacyclo[14.6.6.02,15.04,13.06,11.017,22.023,28]octacosa-2,4,6,8,10,12,14,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 155786806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).