12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C56H35N — CID 130377445

IUPAC12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(-c2ccc3c(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)cc1
InChIInChI=1S/C56H35N/c1-2-12-36(13-3-1)42-26-31-49-50(35-42)54(43-23-22-37-14-4-5-17-41(37)34-43)48-21-11-10-20-47(48)53(49)40-24-29-44(30-25-40)57-51-32-27-38-15-6-8-18-45(38)55(51)56-46-19-9-7-16-39(46)28-33-52(56)57/h1-35H
InChIKeyMRKWPNARIUAKHN-UHFFFAOYSA-N
MW721.90 g/mol
LogP15.55
Rot. Bonds4

About 12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 130377445) has the molecular formula C56H35N and a molecular weight of 721.90 g/mol. Its IUPAC name is 12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID130377445
Molecular FormulaC56H35N
Molecular Weight721.90 g/mol
Exact Mass721.28
IUPAC Name12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(-c2ccc3c(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)cc1
InChIInChI=1S/C56H35N/c1-2-12-36(13-3-1)42-26-31-49-50(35-42)54(43-23-22-37-14-4-5-17-41(37)34-43)48-21-11-10-20-47(48)53(49)40-24-29-44(30-25-40)57-51-32-27-38-15-6-8-18-45(38)55(51)56-46-19-9-7-16-39(46)28-33-52(56)57/h1-35H
InChIKeyMRKWPNARIUAKHN-UHFFFAOYSA-N
XLogP15.55
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.90
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

12-[4-[10-phenyl-3-(4-phenylphenyl)anthracen-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130377435
12-[6-(3-naphthalen-2-yl-10-phenylanthracen-9-yl)naphthalen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130377465
12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130377478
9-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]carbazole;9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3-(10-phenylanthracen-9-yl)carbazole
CID 160550908
12-[4-(10-anthracen-2-yl-3-anthracen-9-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130377452
12-[4-[3-(4-ethylphenyl)-10-phenylanthracen-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130377434
12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 86675838
12-[4-(3-anthracen-1-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-2-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-anthracen-9-yl-10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 158511893
3-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)-9-phenylcarbazole
CID 176777777
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465
12-(4-naphthalen-2-ylphenyl)-7,10-diphenylbenzo[a]anthracene
CID 140792268
9-naphthalen-2-yl-10-phenyl-2,6-bis(4-phenylphenyl)anthracene
CID 123814094

Frequently Asked Questions

What is the IUPAC name of 12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 130377445) is 12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2ccc3c(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cc4)c4ccccc4c(-c4ccc5ccccc5c4)c3c2)cc1.
What is the InChIKey of 12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is MRKWPNARIUAKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N/c1-2-12-36(13-3-1)42-26-31-49-50(35-42)54(43-23-22-37-14-4-5-17-41(37)34-43)48-21-11-10-20-47(48)53(49)40-24-29-44(30-25-40)57-51-32-27-38-15-6-8-18-45(38)55(51)56-46-19-9-7-16-39(46)28-33-52(56)57/h1-35H.
What are the key properties of 12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 721.90 g/mol, XLogP of 15.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 130377445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).