14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C45H27NO — CID 129123488

IUPAC14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILESc1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4oc23)c1
InChIInChI=1S/C45H27NO/c1-2-9-29-24-32(17-16-28(29)8-1)34-21-20-33-25-31(18-19-35(33)26-34)30-10-7-11-36(27-30)44-40-23-22-38-37-12-4-6-15-42(37)47-45(38)43(40)39-13-3-5-14-41(39)46-44/h1-27H
InChIKeyJODPMHJBEFCJTO-UHFFFAOYSA-N
MW597.72 g/mol
LogP12.59
Rot. Bonds3

About 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129123488) has the molecular formula C45H27NO and a molecular weight of 597.72 g/mol. Its IUPAC name is 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
PubChem CID129123488
Molecular FormulaC45H27NO
Molecular Weight597.72 g/mol
Exact Mass597.21
IUPAC Name14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILESc1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4oc23)c1
InChIInChI=1S/C45H27NO/c1-2-9-29-24-32(17-16-28(29)8-1)34-21-20-33-25-31(18-19-35(33)26-34)30-10-7-11-36(27-30)44-40-23-22-38-37-12-4-6-15-42(37)47-45(38)43(40)39-13-3-5-14-41(39)46-44/h1-27H
InChIKeyJODPMHJBEFCJTO-UHFFFAOYSA-N
XLogP12.59
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The IUPAC name of 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129123488) is 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The canonical SMILES for 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4oc23)c1.
What is the InChIKey of 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The InChIKey is JODPMHJBEFCJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NO/c1-2-9-29-24-32(17-16-28(29)8-1)34-21-20-33-25-31(18-19-35(33)26-34)30-10-7-11-36(27-30)44-40-23-22-38-37-12-4-6-15-42(37)47-45(38)43(40)39-13-3-5-14-41(39)46-44/h1-27H.
What are the key properties of 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 597.72 g/mol, XLogP of 12.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129123488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).