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

C47H32N4 — CID 118635792

IUPAC9,9-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
SMILESCC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3nc(-c4ccccc4)c4ccccc4n3)c1c1c2c2ccccc2n1-c1ccccc1
InChIInChI=1S/C47H32N4/c1-47(2)35-25-13-9-21-31(35)39-40-33-23-11-15-27-37(33)50(30-19-7-4-8-20-30)44(40)45-41(42(39)47)34-24-12-16-28-38(34)51(45)46-48-36-26-14-10-22-32(36)43(49-46)29-17-5-3-6-18-29/h3-28H,1-2H3
InChIKeyWLVCWKNRQTYDEQ-UHFFFAOYSA-N
MW652.80 g/mol
LogP11.80
Rot. Bonds3

About 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

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 (PubChem CID 118635792) has the molecular formula C47H32N4 and a molecular weight of 652.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,9-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
PubChem CID118635792
Molecular FormulaC47H32N4
Molecular Weight652.80 g/mol
Exact Mass652.26
IUPAC Name9,9-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
SMILESCC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3nc(-c4ccccc4)c4ccccc4n3)c1c1c2c2ccccc2n1-c1ccccc1
InChIInChI=1S/C47H32N4/c1-47(2)35-25-13-9-21-31(35)39-40-33-23-11-15-27-37(33)50(30-19-7-4-8-20-30)44(40)45-41(42(39)47)34-24-12-16-28-38(34)51(45)46-48-36-26-14-10-22-32(36)43(49-46)29-17-5-3-6-18-29/h3-28H,1-2H3
InChIKeyWLVCWKNRQTYDEQ-UHFFFAOYSA-N
XLogP11.80
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
9,9-dimethyl-18-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-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 118635762
15-(9,9-dimethyl-18-phenyl-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-dodecaen-21-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 129297848
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-18-phenyl-9,18-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 118635822
10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
CID 129194138
18-(3-fluoranthen-3-ylphenyl)-9,9-dimethyl-21-phenyl-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 118635805
18,18-dimethyl-9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-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 118635654
18,18-dimethyl-9-(4-phenylquinazolin-2-yl)-21-oxa-9-azaheptacyclo[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 118635233
21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-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 118635765
15,15-dimethyl-12-naphthalen-1-yl-12-azahexacyclo[14.7.1.02,14.05,13.06,11.020,24]tetracosa-1(23),2(14),3,5(13),6,8,10,16,18,20(24),21-undecaene;15,15-dimethyl-12-phenyl-12-azahexacyclo[14.7.1.02,14.05,13.06,11.020,24]tetracosa-1(23),2(14),3,5(13),6,8,10,16,18,20(24),21-undecaene;15,15-dimethyl-12-(4-phenylquinazolin-2-yl)-12-azahexacyclo[14.7.1.02,14.05,13.06,11.020,24]tetracosa-1(23),2(14),3,5(13),6,8,10,16,18,20(24),21-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,15-dimethyl-12-azahexacyclo[14.7.1.02,14.05,13.06,11.020,24]tetracosa-1(23),2(14),3,5(13),6,8,10,16,18,20(24),21-undecaene
CID 159991613
9-phenyl-18-(4-phenylquinazolin-2-yl)-9,18-diazahexacyclo[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 118672648
8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510050

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3nc(-c4ccccc4)c4ccccc4n3)c1c1c2c2ccccc2n1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is WLVCWKNRQTYDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4/c1-47(2)35-25-13-9-21-31(35)39-40-33-23-11-15-27-37(33)50(30-19-7-4-8-20-30)44(40)45-41(42(39)47)34-24-12-16-28-38(34)51(45)46-48-36-26-14-10-22-32(36)43(49-46)29-17-5-3-6-18-29/h3-28H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 652.80 g/mol, XLogP of 11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118635792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).