12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C44H27N — CID 166831992

IUPAC12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESc1ccc2cc(-c3c4ccccc4c(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)c4ccccc34)ccc2c1
InChIInChI=1S/C44H27N/c1-2-13-30-25-33(22-21-28(30)11-1)42-35-17-7-9-19-37(35)44(38-20-10-8-18-36(38)42)45-40-24-23-29-12-5-6-16-34(29)43(40)39-26-31-14-3-4-15-32(31)27-41(39)45/h1-27H
InChIKeyIVCFERKEDPBSPF-UHFFFAOYSA-N
MW569.71 g/mol
LogP12.22
Rot. Bonds2

About 12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 166831992) has the molecular formula C44H27N and a molecular weight of 569.71 g/mol. Its IUPAC name is 12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID166831992
Molecular FormulaC44H27N
Molecular Weight569.71 g/mol
Exact Mass569.21
IUPAC Name12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESc1ccc2cc(-c3c4ccccc4c(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)c4ccccc34)ccc2c1
InChIInChI=1S/C44H27N/c1-2-13-30-25-33(22-21-28(30)11-1)42-35-17-7-9-19-37(35)44(38-20-10-8-18-36(38)42)45-40-24-23-29-12-5-6-16-34(29)43(40)39-26-31-14-3-4-15-32(31)27-41(39)45/h1-27H
InChIKeyIVCFERKEDPBSPF-UHFFFAOYSA-N
XLogP12.22
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 512.22
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-[4-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166915621
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155450104
12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129086366
9-naphthalen-2-yl-10-[7-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 153438358
7-naphthalen-2-yl-10-(7-naphthalen-2-ylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 118919598
10-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-7-phenylbenzo[c]carbazole
CID 176777772
5-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]benzo[c]phenanthrene
CID 59622740
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
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-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-2-naphthalen-1-yl-6-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155450646
12-(4-naphthalen-2-yl-7-phenylquinazolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 139361469
7-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)benzo[c]carbazole
CID 166919043

Frequently Asked Questions

What is the IUPAC name of 12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 166831992) is 12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc2cc(-c3c4ccccc4c(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)c4ccccc34)ccc2c1.
What is the InChIKey of 12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is IVCFERKEDPBSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N/c1-2-13-30-25-33(22-21-28(30)11-1)42-35-17-7-9-19-37(35)44(38-20-10-8-18-36(38)42)45-40-24-23-29-12-5-6-16-34(29)43(40)39-26-31-14-3-4-15-32(31)27-41(39)45/h1-27H.
What are the key properties of 12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 569.71 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(10-naphthalen-2-ylanthracen-9-yl)-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 166831992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).