11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene

C47H31N3O — CID 147212694

IUPAC11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene
SMILESCC1(C)c2cc(-c3nc(-c4ccc(-c5ccccc5)cc4)c4ccccc4n3)ccc2-c2cc3c4cccc5c4n(c3cc21)-c1ccccc1O5
InChIInChI=1S/C47H31N3O/c1-47(2)37-25-31(46-48-39-15-7-6-13-34(39)44(49-46)30-21-19-29(20-22-30)28-11-4-3-5-12-28)23-24-32(37)35-26-36-33-14-10-18-43-45(33)50(41(36)27-38(35)47)40-16-8-9-17-42(40)51-43/h3-27H,1-2H3
InChIKeyCFMVVYPCDUBOLF-UHFFFAOYSA-N
MW653.79 g/mol
LogP12.14
Rot. Bonds3

About 11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene

11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene (PubChem CID 147212694) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is 11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene.

Molecular Properties

Compound Name11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene
PubChem CID147212694
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC Name11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene
SMILESCC1(C)c2cc(-c3nc(-c4ccc(-c5ccccc5)cc4)c4ccccc4n3)ccc2-c2cc3c4cccc5c4n(c3cc21)-c1ccccc1O5
InChIInChI=1S/C47H31N3O/c1-47(2)37-25-31(46-48-39-15-7-6-13-34(39)44(49-46)30-21-19-29(20-22-30)28-11-4-3-5-12-28)23-24-32(37)35-26-36-33-14-10-18-43-45(33)50(41(36)27-38(35)47)40-16-8-9-17-42(40)51-43/h3-27H,1-2H3
InChIKeyCFMVVYPCDUBOLF-UHFFFAOYSA-N
XLogP12.14
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene?
The IUPAC name of 11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene (CID 147212694) is 11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene.
What is the SMILES notation for 11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene?
The canonical SMILES for 11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene is CC1(C)c2cc(-c3nc(-c4ccc(-c5ccccc5)cc4)c4ccccc4n3)ccc2-c2cc3c4cccc5c4n(c3cc21)-c1ccccc1O5.
What is the InChIKey of 11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene?
The InChIKey is CFMVVYPCDUBOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c1-47(2)37-25-31(46-48-39-15-7-6-13-34(39)44(49-46)30-21-19-29(20-22-30)28-11-4-3-5-12-28)23-24-32(37)35-26-36-33-14-10-18-43-45(33)50(41(36)27-38(35)47)40-16-8-9-17-42(40)51-43/h3-27H,1-2H3.
What are the key properties of 11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene?
11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene has a molecular weight of 653.79 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-8-[4-(4-phenylphenyl)quinazolin-2-yl]-22-oxa-15-azaheptacyclo[13.11.1.02,14.04,12.05,10.016,21.023,27]heptacosa-1(27),2,4(12),5(10),6,8,13,16,18,20,23,25-dodecaene is sourced from PubChem (CID 147212694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).