12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene

C47H27N — CID 129265796

IUPAC12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
SMILESc1cc(-c2cc3ccc4cccc5ccc(c2)c3c45)cc(-c2nc3c4ccccc4c4ccccc4c3c3c2ccc2ccccc23)c1
InChIInChI=1S/C47H27N/c1-2-14-36-28(9-1)23-24-41-44(36)45-39-17-5-3-15-37(39)38-16-4-6-18-40(38)47(45)48-46(41)34-13-8-12-31(25-34)35-26-32-21-19-29-10-7-11-30-20-22-33(27-35)43(32)42(29)30/h1-27H
InChIKeyFNRPXZPWMCDHOJ-UHFFFAOYSA-N
MW605.74 g/mol
LogP13.08
Rot. Bonds2

About 12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene

12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene (PubChem CID 129265796) has the molecular formula C47H27N and a molecular weight of 605.74 g/mol. Its IUPAC name is 12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
PubChem CID129265796
Molecular FormulaC47H27N
Molecular Weight605.74 g/mol
Exact Mass605.21
IUPAC Name12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
SMILESc1cc(-c2cc3ccc4cccc5ccc(c2)c3c45)cc(-c2nc3c4ccccc4c4ccccc4c3c3c2ccc2ccccc23)c1
InChIInChI=1S/C47H27N/c1-2-14-36-28(9-1)23-24-41-44(36)45-39-17-5-3-15-37(39)38-16-4-6-18-40(38)47(45)48-46(41)34-13-8-12-31(25-34)35-26-32-21-19-29-10-7-11-30-20-22-33(27-35)43(32)42(29)30/h1-27H
InChIKeyFNRPXZPWMCDHOJ-UHFFFAOYSA-N
XLogP13.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene with MolForge

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Related Compounds

12-(4-pyridin-3-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
CID 129265728
9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 140710773
9-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-12-phenyl-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
CID 129265737
6-[3-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[c]phenanthridine
CID 153264969
2-(3-pyren-4-ylphenyl)pyrene
CID 168812649
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
3-naphthalen-2-yl-9-pyren-2-ylchrysene
CID 140818399
2-[3-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167087429
22-[3-(3,5-dinaphthalen-2-ylphenyl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474703
1-phenyl-3-pyren-2-yltriphenylene
CID 165375580
5-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 58037147
2-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167410521

Frequently Asked Questions

What is the IUPAC name of 12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
The IUPAC name of 12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene (CID 129265796) is 12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene is c1cc(-c2cc3ccc4cccc5ccc(c2)c3c45)cc(-c2nc3c4ccccc4c4ccccc4c3c3c2ccc2ccccc23)c1.
What is the InChIKey of 12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
The InChIKey is FNRPXZPWMCDHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N/c1-2-14-36-28(9-1)23-24-41-44(36)45-39-17-5-3-15-37(39)38-16-4-6-18-40(38)47(45)48-46(41)34-13-8-12-31(25-34)35-26-32-21-19-29-10-7-11-30-20-22-33(27-35)43(32)42(29)30/h1-27H.
What are the key properties of 12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?
12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene has a molecular weight of 605.74 g/mol, XLogP of 13.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 129265796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).