12-[3-(3-methyl-10-naphthalen-1-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

C51H33N — CID 144517431

IUPAC12-[3-(3-methyl-10-naphthalen-1-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
SMILESCc1ccc2c(-c3cccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c3)c3ccccc3c(-c3cccc4ccccc34)c2c1
InChIInChI=1S/C51H33N/c1-32-24-27-44-45(30-32)49(41-23-11-15-33-12-2-5-18-38(33)41)43-22-9-8-21-42(43)48(44)36-16-10-17-37(31-36)52-46-28-25-34-13-3-6-19-39(34)50(46)51-40-20-7-4-14-35(40)26-29-47(51)52/h2-31H,1H3
InChIKeyPUASWUPCJKZXIF-UHFFFAOYSA-N
MW659.83 g/mol
LogP14.19
Rot. Bonds3

About 12-[3-(3-methyl-10-naphthalen-1-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

12-[3-(3-methyl-10-naphthalen-1-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 (PubChem CID 144517431) has the molecular formula C51H33N and a molecular weight of 659.83 g/mol. Its IUPAC name is 12-[3-(3-methyl-10-naphthalen-1-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.

Molecular Properties

Compound Name12-[3-(3-methyl-10-naphthalen-1-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
PubChem CID144517431
Molecular FormulaC51H33N
Molecular Weight659.83 g/mol
Exact Mass659.26
IUPAC Name12-[3-(3-methyl-10-naphthalen-1-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
SMILESCc1ccc2c(-c3cccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c3)c3ccccc3c(-c3cccc4ccccc34)c2c1
InChIInChI=1S/C51H33N/c1-32-24-27-44-45(30-32)49(41-23-11-15-33-12-2-5-18-38(33)41)43-22-9-8-21-42(43)48(44)36-16-10-17-37(31-36)52-46-28-25-34-13-3-6-19-39(34)50(46)51-40-20-7-4-14-35(40)26-29-47(51)52/h2-31H,1H3
InChIKeyPUASWUPCJKZXIF-UHFFFAOYSA-N
XLogP14.19
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 514.19
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

5,19-dimethyl-12-[3-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene;12-[3-(10-naphthalen-1-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;12-[3-(10-naphthalen-2-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 158777108
5,10-dimethyl-2-(2-methyl-10-naphthalen-1-ylanthracen-9-yl)phenazine
CID 59196635
2,6-dimethyl-9-phenanthren-1-yl-10-(3-phenylphenyl)anthracene
CID 59718307
2-methyl-10-phenanthren-1-yl-9-(3-phenylphenyl)anthracene
CID 59856401
16-methyl-12-[3-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene;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;20-phenyl-12-[3-(10-phenylanthracen-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 161036102
7-(4-methylphenyl)-9-naphthalen-1-ylbenzo[c]carbazole
CID 139298795
9-[3-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]carbazole
CID 58875995
12-[4-(3-naphthalen-1-yl-10-phenylanthracen-9-yl)naphthalen-1-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 130377463
10-methyl-7-phenylbenzo[c]carbazole
CID 66635542
3-[9,10-dinaphthalen-1-yl-6-(9-phenylcarbazol-3-yl)anthracen-2-yl]-9-phenylcarbazole;2-naphthalen-1-yl-6,9,10-triphenylanthracene;2,9,10-trinaphthalen-1-yl-6-phenylanthracene
CID 160576501
23-[3-(10-phenylanthracen-9-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 158340631
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;9-[3-[3-(3,6-dimethylcarbazol-9-yl)phenyl]phenyl]-3,6-dimethylcarbazole;2-methyl-9-[3-(2-methylcarbazol-9-yl)phenyl]carbazole;3-methyl-9-[3-[3-(3-methylcarbazol-9-yl)phenyl]phenyl]carbazole
CID 160993744

Frequently Asked Questions

What is the IUPAC name of 12-[3-(3-methyl-10-naphthalen-1-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?
The IUPAC name of 12-[3-(3-methyl-10-naphthalen-1-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 144517431) is 12-[3-(3-methyl-10-naphthalen-1-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.
What is the SMILES notation for 12-[3-(3-methyl-10-naphthalen-1-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?
The canonical SMILES for 12-[3-(3-methyl-10-naphthalen-1-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 is Cc1ccc2c(-c3cccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c3)c3ccccc3c(-c3cccc4ccccc34)c2c1.
What is the InChIKey of 12-[3-(3-methyl-10-naphthalen-1-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?
The InChIKey is PUASWUPCJKZXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N/c1-32-24-27-44-45(30-32)49(41-23-11-15-33-12-2-5-18-38(33)41)43-22-9-8-21-42(43)48(44)36-16-10-17-37(31-36)52-46-28-25-34-13-3-6-19-39(34)50(46)51-40-20-7-4-14-35(40)26-29-47(51)52/h2-31H,1H3.
What are the key properties of 12-[3-(3-methyl-10-naphthalen-1-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?
12-[3-(3-methyl-10-naphthalen-1-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 has a molecular weight of 659.83 g/mol, XLogP of 14.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(3-methyl-10-naphthalen-1-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 is sourced from PubChem (CID 144517431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).