12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene

C48H35N3 — CID 146360695

IUPAC12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene
SMILESC1=CCC(c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-n4c5c(c6c7ccccc7ccc64)-c4ccccc4CC5)cc3)n2)C=C1
InChIInChI=1S/C48H35N3/c1-3-11-32(12-4-1)33-19-21-37(22-20-33)43-31-42(36-15-5-2-6-16-36)49-48(50-43)38-23-27-39(28-24-38)51-44-29-25-34-13-7-9-17-40(34)46(44)47-41-18-10-8-14-35(41)26-30-45(47)51/h1-15,17-25,27-29,31,36H,16,26,30H2
InChIKeyGREXRIRZSUWFAN-UHFFFAOYSA-N
MW653.83 g/mol
LogP11.94
Rot. Bonds5

About 12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene

12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene (PubChem CID 146360695) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is 12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene.

Molecular Properties

Compound Name12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene
PubChem CID146360695
Molecular FormulaC48H35N3
Molecular Weight653.83 g/mol
Exact Mass653.28
IUPAC Name12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene
SMILESC1=CCC(c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-n4c5c(c6c7ccccc7ccc64)-c4ccccc4CC5)cc3)n2)C=C1
InChIInChI=1S/C48H35N3/c1-3-11-32(12-4-1)33-19-21-37(22-20-33)43-31-42(36-15-5-2-6-16-36)49-48(50-43)38-23-27-39(28-24-38)51-44-29-25-34-13-7-9-17-40(34)46(44)47-41-18-10-8-14-35(41)26-30-45(47)51/h1-15,17-25,27-29,31,36H,16,26,30H2
InChIKeyGREXRIRZSUWFAN-UHFFFAOYSA-N
XLogP11.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene with MolForge

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Related Compounds

5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 134438469
12-[3-[6-(3,4-dihydronaphthalen-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]cyclohexa-2,4-dien-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene
CID 146360502
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine
CID 144943168
12-[4-[2-cyclohex-3-en-1-yl-6-(4-phenylphenyl)pyrimidin-4-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 146360531
N-[4-[4-(3-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 146568181
2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 163580766
13-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.04,9.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
CID 134398888
12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene
CID 145051758
2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166656868
11-(4-tert-butylphenyl)-12-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)indolo[2,3-a]carbazole
CID 130184056
5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-2-ylpyrimidin-2-yl)-2-pyridinyl]-12-phenylindolo[3,2-c]carbazole
CID 145190215

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene?
The IUPAC name of 12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene (CID 146360695) is 12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene.
What is the SMILES notation for 12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene?
The canonical SMILES for 12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene is C1=CCC(c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-n4c5c(c6c7ccccc7ccc64)-c4ccccc4CC5)cc3)n2)C=C1.
What is the InChIKey of 12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene?
The InChIKey is GREXRIRZSUWFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3/c1-3-11-32(12-4-1)33-19-21-37(22-20-33)43-31-42(36-15-5-2-6-16-36)49-48(50-43)38-23-27-39(28-24-38)51-44-29-25-34-13-7-9-17-40(34)46(44)47-41-18-10-8-14-35(41)26-30-45(47)51/h1-15,17-25,27-29,31,36H,16,26,30H2.
What are the key properties of 12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene?
12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene has a molecular weight of 653.83 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene is sourced from PubChem (CID 146360695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).