4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene

C32H22ClN3 — CID 163254340

IUPAC4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene
SMILESCc1cc(Cl)c2c(c1)nc1n(-c3ccccc3-c3ccccc3)c3ccc4c5c(ccc(c53)n21)CC4
InChIInChI=1S/C32H22ClN3/c1-19-17-24(33)31-25(18-19)34-32-35(26-10-6-5-9-23(26)20-7-3-2-4-8-20)27-15-13-21-11-12-22-14-16-28(36(31)32)30(27)29(21)22/h2-10,13-18H,11-12H2,1H3
InChIKeyIXLRRGMLSBZIIO-UHFFFAOYSA-N
MW484.00 g/mol
LogP8.31
Rot. Bonds2

About 4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene

4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene (PubChem CID 163254340) has the molecular formula C32H22ClN3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene.

Molecular Properties

Compound Name4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene
PubChem CID163254340
Molecular FormulaC32H22ClN3
Molecular Weight484.00 g/mol
Exact Mass483.15
IUPAC Name4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene
SMILESCc1cc(Cl)c2c(c1)nc1n(-c3ccccc3-c3ccccc3)c3ccc4c5c(ccc(c53)n21)CC4
InChIInChI=1S/C32H22ClN3/c1-19-17-24(33)31-25(18-19)34-32-35(26-10-6-5-9-23(26)20-7-3-2-4-8-20)27-15-13-21-11-12-22-14-16-28(36(31)32)30(27)29(21)22/h2-10,13-18H,11-12H2,1H3
InChIKeyIXLRRGMLSBZIIO-UHFFFAOYSA-N
XLogP8.31
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}

Analyze 4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene with MolForge

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Related Compounds

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9-[2-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
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9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenylcarbazole
CID 167032287
9-[2-[4-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-(3,5-dimethylphenyl)-6-(2,4,6-trimethylphenyl)carbazole
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9,14-bis[2-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;ethane
CID 177063693
9-[2-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-bis(3,5-dimethylphenyl)carbazole
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12-(2-phenylphenyl)-5-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]indolo[3,2-c]carbazole
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene?
The IUPAC name of 4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene (CID 163254340) is 4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene.
What is the SMILES notation for 4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene?
The canonical SMILES for 4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene is Cc1cc(Cl)c2c(c1)nc1n(-c3ccccc3-c3ccccc3)c3ccc4c5c(ccc(c53)n21)CC4.
What is the InChIKey of 4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene?
The InChIKey is IXLRRGMLSBZIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClN3/c1-19-17-24(33)31-25(18-19)34-32-35(26-10-6-5-9-23(26)20-7-3-2-4-8-20)27-15-13-21-11-12-22-14-16-28(36(31)32)30(27)29(21)22/h2-10,13-18H,11-12H2,1H3.
What are the key properties of 4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene?
4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene has a molecular weight of 484.00 g/mol, XLogP of 8.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-11-(2-phenylphenyl)-2,9,11-triazahexacyclo[13.5.2.02,10.03,8.012,21.018,22]docosa-1(20),3(8),4,6,9,12(21),13,15(22),18-nonaene is sourced from PubChem (CID 163254340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).