15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene

C46H30N4 — CID 130444671

IUPAC15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene
SMILESC1=CN(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)c2cccc3c2c1cc1c2ccccc2n(-c2ccccc2)c31
InChIInChI=1S/C46H30N4/c1-4-14-31(15-5-1)40-30-41(32-16-6-2-7-17-32)48-46(47-40)34-18-12-21-36(28-34)49-27-26-33-29-39-37-22-10-11-24-42(37)50(35-19-8-3-9-20-35)45(39)38-23-13-25-43(49)44(33)38/h1-30H
InChIKeyHSZRJMKTQVXNHQ-UHFFFAOYSA-N
MW638.77 g/mol
LogP11.85
Rot. Bonds5

About 15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene

15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene (PubChem CID 130444671) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene.

Molecular Properties

Compound Name15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene
PubChem CID130444671
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene
SMILESC1=CN(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)c2cccc3c2c1cc1c2ccccc2n(-c2ccccc2)c31
InChIInChI=1S/C46H30N4/c1-4-14-31(15-5-1)40-30-41(32-16-6-2-7-17-32)48-46(47-40)34-18-12-21-36(28-34)49-27-26-33-29-39-37-22-10-11-24-42(37)50(35-19-8-3-9-20-35)45(39)38-23-13-25-43(49)44(33)38/h1-30H
InChIKeyHSZRJMKTQVXNHQ-UHFFFAOYSA-N
XLogP11.85
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene with MolForge

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Related Compounds

3-phenyl-15-(5-pyridin-2-yl-2-pyridinyl)-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene
CID 130444673
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 144696794
10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-22-phenyl-10,22-diazahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene
CID 122465672
9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 118901389
9-[3-[4-(4-carbazol-9-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 118901397
12-(4-phenylphenyl)-5-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[3,2-c]carbazole
CID 155240814
1-carbazol-9-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 121459383
1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole
CID 118149455
12-(3-phenylphenyl)-11-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385286
5-[5-(2,6-diphenylpyrimidin-4-yl)-9-phenylcarbazol-1-yl]-12-phenylindolo[3,2-c]carbazole;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazol-1-yl]-12-phenylindolo[3,2-c]carbazole
CID 157484056
9-[3-[6-(3-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole;9-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole;9-[4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 164988819
12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-11-phenylindolo[2,3-a]carbazole;12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenylindolo[2,3-a]carbazole;12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole;11-phenyl-12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 161100572

Frequently Asked Questions

What is the IUPAC name of 15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene?
The IUPAC name of 15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene (CID 130444671) is 15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene.
What is the SMILES notation for 15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene?
The canonical SMILES for 15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene is C1=CN(c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)c2cccc3c2c1cc1c2ccccc2n(-c2ccccc2)c31.
What is the InChIKey of 15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene?
The InChIKey is HSZRJMKTQVXNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-4-14-31(15-5-1)40-30-41(32-16-6-2-7-17-32)48-46(47-40)34-18-12-21-36(28-34)49-27-26-33-29-39-37-22-10-11-24-42(37)50(35-19-8-3-9-20-35)45(39)38-23-13-25-43(49)44(33)38/h1-30H.
What are the key properties of 15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene?
15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene has a molecular weight of 638.77 g/mol, XLogP of 11.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene is sourced from PubChem (CID 130444671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).