3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene

C27H20N2 — CID 145449554

IUPAC3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
SMILESCn1c2ccccc2c2ccc3c(c21)C=Cc1ccccc1N3c1ccccc1
InChIInChI=1S/C27H20N2/c1-28-25-14-8-6-12-21(25)22-17-18-26-23(27(22)28)16-15-19-9-5-7-13-24(19)29(26)20-10-3-2-4-11-20/h2-18H,1H3
InChIKeyVXOAOCYMWGSLDK-UHFFFAOYSA-N
MW372.47 g/mol
LogP7.29
Rot. Bonds1

About 3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene

3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene (PubChem CID 145449554) has the molecular formula C27H20N2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene.

Molecular Properties

Compound Name3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
PubChem CID145449554
Molecular FormulaC27H20N2
Molecular Weight372.47 g/mol
Exact Mass372.16
IUPAC Name3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
SMILESCn1c2ccccc2c2ccc3c(c21)C=Cc1ccccc1N3c1ccccc1
InChIInChI=1S/C27H20N2/c1-28-25-14-8-6-12-21(25)22-17-18-26-23(27(22)28)16-15-19-9-5-7-13-24(19)29(26)20-10-3-2-4-11-20/h2-18H,1H3
InChIKeyVXOAOCYMWGSLDK-UHFFFAOYSA-N
XLogP7.29
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
CID 118362635
3-methyl-23-phenyl-16-thia-3,23-diazapentacyclo[11.10.0.02,10.04,9.017,22]tricosa-1(13),2(10),4,6,8,11,17,19,21-nonaene
CID 145449469
10-[4-(10-phenylphenazin-5-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole
CID 118315454
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 122660087
12-methyl-18-phenyl-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 147424004
4-(11-methylindolo[2,3-a]carbazol-12-yl)-N,N-bis[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]aniline
CID 118944227
ethane;9-methylcarbazole;9-phenylcarbazole
CID 159293304
11-[4-[10-(4-benzo[b][1]benzazepin-11-ylphenyl)-2-tert-butylanthracen-9-yl]phenyl]benzo[b][1]benzazepine
CID 121444414
1-ethyl-9-methylcarbazole
CID 21455608
ethane;1,2,9-trimethylcarbazole
CID 160838686
1,2-diethyl-9-methylcarbazole
CID 174753838
ethane;bis(9-methylcarbazole)
CID 159710949

Frequently Asked Questions

What is the IUPAC name of 3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?
The IUPAC name of 3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene (CID 145449554) is 3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene.
What is the SMILES notation for 3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?
The canonical SMILES for 3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene is Cn1c2ccccc2c2ccc3c(c21)C=Cc1ccccc1N3c1ccccc1.
What is the InChIKey of 3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?
The InChIKey is VXOAOCYMWGSLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2/c1-28-25-14-8-6-12-21(25)22-17-18-26-23(27(22)28)16-15-19-9-5-7-13-24(19)29(26)20-10-3-2-4-11-20/h2-18H,1H3.
What are the key properties of 3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?
3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene has a molecular weight of 372.47 g/mol, XLogP of 7.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-14-phenyl-3,14-diazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene is sourced from PubChem (CID 145449554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).