19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene

C34H27N — CID 163605881

IUPAC19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene
SMILESCC1=CC2c3c(n(-c4cccc(-c5cccc(C)c5)c4)c4ccc5ccccc5c34)C=CC2C=C1
InChIInChI=1S/C34H27N/c1-22-7-5-9-26(19-22)27-10-6-11-28(21-27)35-31-17-15-24-8-3-4-12-29(24)33(31)34-30-20-23(2)13-14-25(30)16-18-32(34)35/h3-21,25,30H,1-2H3
InChIKeyHBSPMLJUXWBHPO-UHFFFAOYSA-N
MW449.60 g/mol
LogP9.00
Rot. Bonds2

About 19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene

19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene (PubChem CID 163605881) has the molecular formula C34H27N and a molecular weight of 449.60 g/mol. Its IUPAC name is 19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene.

Molecular Properties

Compound Name19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene
PubChem CID163605881
Molecular FormulaC34H27N
Molecular Weight449.60 g/mol
Exact Mass449.21
IUPAC Name19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene
SMILESCC1=CC2c3c(n(-c4cccc(-c5cccc(C)c5)c4)c4ccc5ccccc5c34)C=CC2C=C1
InChIInChI=1S/C34H27N/c1-22-7-5-9-26(19-22)27-10-6-11-28(21-27)35-31-17-15-24-8-3-4-12-29(24)33(31)34-30-20-23(2)13-14-25(30)16-18-32(34)35/h3-21,25,30H,1-2H3
InChIKeyHBSPMLJUXWBHPO-UHFFFAOYSA-N
XLogP9.00
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene with MolForge

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Related Compounds

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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
12-(3-methylphenyl)-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;3-phenyl-5-(3-phenylphenyl)-1,2,4-triazolidine
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9-(3-methylphenyl)-14-[3-(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
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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
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10-methyl-7-phenylbenzo[c]carbazole
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N-methyl-N-phenyl-4-[7-(3-phenylphenyl)benzo[c]carbazol-10-yl]aniline
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16-naphthalen-2-yl-12-(3-phenylphenyl)-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 147057868
12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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 122551002

Frequently Asked Questions

What is the IUPAC name of 19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene?
The IUPAC name of 19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene (CID 163605881) is 19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene.
What is the SMILES notation for 19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene?
The canonical SMILES for 19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene is CC1=CC2c3c(n(-c4cccc(-c5cccc(C)c5)c4)c4ccc5ccccc5c34)C=CC2C=C1.
What is the InChIKey of 19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene?
The InChIKey is HBSPMLJUXWBHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N/c1-22-7-5-9-26(19-22)27-10-6-11-28(21-27)35-31-17-15-24-8-3-4-12-29(24)33(31)34-30-20-23(2)13-14-25(30)16-18-32(34)35/h3-21,25,30H,1-2H3.
What are the key properties of 19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene?
19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene has a molecular weight of 449.60 g/mol, XLogP of 9.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-12-[3-(3-methylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,17,19-nonaene is sourced from PubChem (CID 163605881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).