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

C48H35N3 — CID 146360531

IUPAC12-[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
SMILESC1=CCC(c2nc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)n2)CC1
InChIInChI=1S/C48H35N3/c1-3-11-32(12-4-1)33-19-21-36(22-20-33)42-31-43(50-48(49-42)38-15-5-2-6-16-38)37-23-27-39(28-24-37)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/h1-5,7-14,17-31,38H,6,15-16H2
InChIKeyTVKFZEJNZRUTEU-UHFFFAOYSA-N
MW653.83 g/mol
LogP12.70
Rot. Bonds5

About 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

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 (PubChem CID 146360531) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID146360531
Molecular FormulaC48H35N3
Molecular Weight653.83 g/mol
Exact Mass653.28
IUPAC Name12-[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
SMILESC1=CCC(c2nc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)n2)CC1
InChIInChI=1S/C48H35N3/c1-3-11-32(12-4-1)33-19-21-36(22-20-33)42-31-43(50-48(49-42)38-15-5-2-6-16-38)37-23-27-39(28-24-37)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/h1-5,7-14,17-31,38H,6,15-16H2
InChIKeyTVKFZEJNZRUTEU-UHFFFAOYSA-N
XLogP12.70
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 ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
7-(2,6-diphenyl-4-pyridinyl)benzo[c]carbazole
CID 70836984
12-[4-(2,6-dinaphthalen-1-ylpyrimidin-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 118449373
12-[4-(10-phenylanthracen-9-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 86675838
12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-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 59103404
7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-(7-naphthalen-2-ylnaphthalen-2-yl)benzo[c]carbazole
CID 130350827
12-[4-[10-phenyl-3-(4-phenylphenyl)anthracen-9-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 130377435
9-(2,6-diphenyl-4-pyridinyl)-14-naphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140937339
7-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]benzo[c]carbazole
CID 121422958
12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-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 130377445
12-[3-(2,6-dinaphthalen-2-yl-4-pyridinyl)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 129065199
12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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 122551002

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCC(c2nc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc3)n2)CC1.
What is the InChIKey of 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?
The InChIKey is TVKFZEJNZRUTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3/c1-3-11-32(12-4-1)33-19-21-36(22-20-33)42-31-43(50-48(49-42)38-15-5-2-6-16-38)37-23-27-39(28-24-37)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/h1-5,7-14,17-31,38H,6,15-16H2.
What are the key properties of 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?
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 has a molecular weight of 653.83 g/mol, XLogP of 12.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146360531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).