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

C39H27N3 — CID 122464909

IUPAC17,17-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
SMILESCC1(C)c2ccccc2-c2c1ccc1ccc3c(c4ccccc4n3-c3nc(-c4ccccc4)c4ccccc4n3)c21
InChIInChI=1S/C39H27N3/c1-39(2)29-17-9-6-14-26(29)35-30(39)22-20-24-21-23-33-36(34(24)35)28-16-8-11-19-32(28)42(33)38-40-31-18-10-7-15-27(31)37(41-38)25-12-4-3-5-13-25/h3-23H,1-2H3
InChIKeyOAXLKXAITWRMEM-UHFFFAOYSA-N
MW537.67 g/mol
LogP9.85
Rot. Bonds2

About 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

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 (PubChem CID 122464909) has the molecular formula C39H27N3 and a molecular weight of 537.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17,17-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
PubChem CID122464909
Molecular FormulaC39H27N3
Molecular Weight537.67 g/mol
Exact Mass537.22
IUPAC Name17,17-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
SMILESCC1(C)c2ccccc2-c2c1ccc1ccc3c(c4ccccc4n3-c3nc(-c4ccccc4)c4ccccc4n3)c21
InChIInChI=1S/C39H27N3/c1-39(2)29-17-9-6-14-26(29)35-30(39)22-20-24-21-23-33-36(34(24)35)28-16-8-11-19-32(28)42(33)38-40-31-18-10-7-15-27(31)37(41-38)25-12-4-3-5-13-25/h3-23H,1-2H3
InChIKeyOAXLKXAITWRMEM-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 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 with MolForge

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Related Compounds

17,17-dimethyl-9-quinazolin-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 122464270
2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-4,5,5-triphenyl-[1]benzogermolo[3,2-d]pyrimidine
CID 140805822
3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 142356903
18,18-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464922
15-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-13-phenyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 170371306
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
10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
CID 129194138
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
1-[3-(9,9-dimethylfluoren-4-yl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 148655486
9,9-dimethyl-21-phenyl-18-(4-phenylquinazolin-2-yl)-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635792
22,22-dimethyl-14-phenyl-5-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3(8),4,6,11,15(23),16,18,20-decaene
CID 90270374
23-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 157051523

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c1ccc1ccc3c(c4ccccc4n3-c3nc(-c4ccccc4)c4ccccc4n3)c21.
What is the InChIKey of 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?
The InChIKey is OAXLKXAITWRMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3/c1-39(2)29-17-9-6-14-26(29)35-30(39)22-20-24-21-23-33-36(34(24)35)28-16-8-11-19-32(28)42(33)38-40-31-18-10-7-15-27(31)37(41-38)25-12-4-3-5-13-25/h3-23H,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 122464909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).