12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene

C39H27N3 — CID 122464936

IUPAC12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
SMILESCC1(C)c2cc3c4ccccc4n(-c4nc(-c5ccccc5)c5ccccc5n4)c3cc2-c2c1ccc1ccccc21
InChIInChI=1S/C39H27N3/c1-39(2)31-21-20-24-12-6-7-15-26(24)36(31)30-23-35-29(22-32(30)39)27-16-9-11-19-34(27)42(35)38-40-33-18-10-8-17-28(33)37(41-38)25-13-4-3-5-14-25/h3-23H,1-2H3
InChIKeyZEANODVWIVZAMT-UHFFFAOYSA-N
MW537.67 g/mol
LogP9.85
Rot. Bonds2

About 12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene

12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene (PubChem CID 122464936) has the molecular formula C39H27N3 and a molecular weight of 537.67 g/mol. Its IUPAC name is 12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene.

Molecular Properties

Compound Name12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
PubChem CID122464936
Molecular FormulaC39H27N3
Molecular Weight537.67 g/mol
Exact Mass537.22
IUPAC Name12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
SMILESCC1(C)c2cc3c4ccccc4n(-c4nc(-c5ccccc5)c5ccccc5n4)c3cc2-c2c1ccc1ccccc21
InChIInChI=1S/C39H27N3/c1-39(2)31-21-20-24-12-6-7-15-26(24)36(31)30-23-35-29(22-32(30)39)27-16-9-11-19-34(27)42(35)38-40-33-18-10-8-17-28(33)37(41-38)25-13-4-3-5-14-25/h3-23H,1-2H3
InChIKeyZEANODVWIVZAMT-UHFFFAOYSA-N
XLogP9.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene with MolForge

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Related Compounds

12,12,13,13-tetramethyl-17-(4-phenylquinazolin-2-yl)-17-azahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
CID 163755346
16,16-dimethyl-10-(4-phenylquinazolin-2-yl)-10-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene
CID 122464915
8-(7,7-dimethylbenzo[g]fluoren-9-yl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 142571600
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343
17,17-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 122464909
3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 142356903
CID 134551656
CID 134551656
3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene
CID 118602146
3-(12,12-dimethyl-16-azahexacyclo[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)-5-phenylquinazolino[2,1-b]quinazolin-12-one
CID 164913544
5-(9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 130333673
11,11-dimethyl-5-[4-(4-phenylphenyl)quinazolin-2-yl]indeno[1,2-b]carbazole;22-(4,6-diphenylpyrimidin-2-yl)-12,12-dimethyl-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24,24-dimethyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 161308856
1-(7,7-dimethylbenzo[c]fluoren-10-yl)-9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)carbazole
CID 142571330

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The IUPAC name of 12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene (CID 122464936) is 12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene.
What is the SMILES notation for 12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The canonical SMILES for 12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene is CC1(C)c2cc3c4ccccc4n(-c4nc(-c5ccccc5)c5ccccc5n4)c3cc2-c2c1ccc1ccccc21.
What is the InChIKey of 12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The InChIKey is ZEANODVWIVZAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3/c1-39(2)31-21-20-24-12-6-7-15-26(24)36(31)30-23-35-29(22-32(30)39)27-16-9-11-19-34(27)42(35)38-40-33-18-10-8-17-28(33)37(41-38)25-13-4-3-5-14-25/h3-23H,1-2H3.
What are the key properties of 12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene has a molecular weight of 537.67 g/mol, XLogP of 9.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene is sourced from PubChem (CID 122464936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).