12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

C35H21N — CID 170360196

IUPAC12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
SMILESc1ccc2c(c1)Cc1c-2nc2c(c1-c1ccc3ccc4cccc5ccc1c3c45)Cc1ccccc1-2
InChIInChI=1S/C35H21N/c1-3-10-25-23(6-1)18-29-33(30-19-24-7-2-4-11-26(24)35(30)36-34(25)29)28-17-15-22-13-12-20-8-5-9-21-14-16-27(28)32(22)31(20)21/h1-17H,18-19H2
InChIKeyQMLWWYOPUBBNEC-UHFFFAOYSA-N
MW455.56 g/mol
LogP8.79
Rot. Bonds1

About 12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (PubChem CID 170360196) has the molecular formula C35H21N and a molecular weight of 455.56 g/mol. Its IUPAC name is 12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.

Molecular Properties

Compound Name12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
PubChem CID170360196
Molecular FormulaC35H21N
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
SMILESc1ccc2c(c1)Cc1c-2nc2c(c1-c1ccc3ccc4cccc5ccc1c3c45)Cc1ccccc1-2
InChIInChI=1S/C35H21N/c1-3-10-25-23(6-1)18-29-33(30-19-24-7-2-4-11-26(24)35(30)36-34(25)29)28-17-15-22-13-12-20-8-5-9-21-14-16-27(28)32(22)31(20)21/h1-17H,18-19H2
InChIKeyQMLWWYOPUBBNEC-UHFFFAOYSA-N
XLogP8.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

decacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41-henicosaene;decacyclo[24.7.1.14,8.115,19.02,25.03,13.014,24.030,34.012,36.023,35]hexatriaconta-1(33),2,4,6,8(36),9,11,13,15,17,19(35),20,22,24,26,28,30(34),31-octadecaene;heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene;octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene
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Frequently Asked Questions

What is the IUPAC name of 12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The IUPAC name of 12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (CID 170360196) is 12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.
What is the SMILES notation for 12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The canonical SMILES for 12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is c1ccc2c(c1)Cc1c-2nc2c(c1-c1ccc3ccc4cccc5ccc1c3c45)Cc1ccccc1-2.
What is the InChIKey of 12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The InChIKey is QMLWWYOPUBBNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N/c1-3-10-25-23(6-1)18-29-33(30-19-24-7-2-4-11-26(24)35(30)36-34(25)29)28-17-15-22-13-12-20-8-5-9-21-14-16-27(28)32(22)31(20)21/h1-17H,18-19H2.
What are the key properties of 12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene has a molecular weight of 455.56 g/mol, XLogP of 8.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-pyren-1-yl-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is sourced from PubChem (CID 170360196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).