5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

C34H25N — CID 170180491

IUPAC5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILESCc1ccccc1-c1cc2c(cc1C)c1c3ccc4ccccc4c3ccc1n2-c1ccccc1
InChIInChI=1S/C34H25N/c1-22-10-6-8-14-26(22)30-21-33-31(20-23(30)2)34-29-17-16-24-11-7-9-15-27(24)28(29)18-19-32(34)35(33)25-12-4-3-5-13-25/h3-21H,1-2H3
InChIKeyDJZJMFYPSWXTNZ-UHFFFAOYSA-N
MW447.58 g/mol
LogP9.37
Rot. Bonds2

About 5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (PubChem CID 170180491) has the molecular formula C34H25N and a molecular weight of 447.58 g/mol. Its IUPAC name is 5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.

Molecular Properties

Compound Name5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
PubChem CID170180491
Molecular FormulaC34H25N
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILESCc1ccccc1-c1cc2c(cc1C)c1c3ccc4ccccc4c3ccc1n2-c1ccccc1
InChIInChI=1S/C34H25N/c1-22-10-6-8-14-26(22)30-21-33-31(20-23(30)2)34-29-17-16-24-11-7-9-15-27(24)28(29)18-19-32(34)35(33)25-12-4-3-5-13-25/h3-21H,1-2H3
InChIKeyDJZJMFYPSWXTNZ-UHFFFAOYSA-N
XLogP9.37
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 59.37
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

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5-phenanthren-1-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369811
9-(4-phenanthren-9-ylphenyl)-12-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 142597967
N-[4-[3-[3-methyl-2-(2-methylphenyl)-7-phenylbenzo[c]carbazol-10-yl]phenyl]phenyl]-N,9-diphenylcarbazol-2-amine
CID 145276983
16-[2,5-dimethyl-4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 163572455
2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole
CID 121287520
1-(2-methylphenyl)picene
CID 173138076
9-[3,5-bis(2-naphthalen-1-ylcarbazol-9-yl)phenyl]-2-naphthalen-1-ylcarbazole;5-methyl-9-[3-[5-methyl-3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-(2-methylphenyl)carbazole;3-(2-methylphenyl)-9-[3-[3-(2-methylphenyl)carbazol-9-yl]phenyl]carbazole;9-naphthalen-1-yl-7-[3-(9-naphthalen-1-ylbenzo[c]carbazol-7-yl)phenyl]benzo[c]carbazole
CID 158136408
16-(4-naphthalen-1-ylphenyl)-12-(9-phenylcarbazol-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 164761193
7-(4-methylphenyl)-9-naphthalen-1-ylbenzo[c]carbazole
CID 139298795

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The IUPAC name of 5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (CID 170180491) is 5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.
What is the SMILES notation for 5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The canonical SMILES for 5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is Cc1ccccc1-c1cc2c(cc1C)c1c3ccc4ccccc4c3ccc1n2-c1ccccc1.
What is the InChIKey of 5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The InChIKey is DJZJMFYPSWXTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N/c1-22-10-6-8-14-26(22)30-21-33-31(20-23(30)2)34-29-17-16-24-11-7-9-15-27(24)28(29)18-19-32(34)35(33)25-12-4-3-5-13-25/h3-21H,1-2H3.
What are the key properties of 5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene has a molecular weight of 447.58 g/mol, XLogP of 9.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(2-methylphenyl)-9-phenyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is sourced from PubChem (CID 170180491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).