20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene

C28H18N4 — CID 156900558

IUPAC20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
SMILESc1ccc(-c2cnc(-c3c4ccccc4n4ccc5c6ccccc6[nH]c5c34)nc2)cc1
InChIInChI=1S/C28H18N4/c1-2-8-18(9-3-1)19-16-29-28(30-17-19)25-22-11-5-7-13-24(22)32-15-14-21-20-10-4-6-12-23(20)31-26(21)27(25)32/h1-17,31H
InChIKeyLCOVTLBUJKEGKP-UHFFFAOYSA-N
MW410.48 g/mol
LogP6.85
Rot. Bonds2

About 20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene

20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene (PubChem CID 156900558) has the molecular formula C28H18N4 and a molecular weight of 410.48 g/mol. Its IUPAC name is 20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
PubChem CID156900558
Molecular FormulaC28H18N4
Molecular Weight410.48 g/mol
Exact Mass410.15
IUPAC Name20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
SMILESc1ccc(-c2cnc(-c3c4ccccc4n4ccc5c6ccccc6[nH]c5c34)nc2)cc1
InChIInChI=1S/C28H18N4/c1-2-8-18(9-3-1)19-16-29-28(30-17-19)25-22-11-5-7-13-24(22)32-15-14-21-20-10-4-6-12-23(20)31-26(21)27(25)32/h1-17,31H
InChIKeyLCOVTLBUJKEGKP-UHFFFAOYSA-N
XLogP6.85
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene with MolForge

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Related Compounds

3-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-N,N-diphenylaniline
CID 156900561
12-[2-(2-phenylphenyl)phenyl]-11H-indolo[2,3-a]carbazole
CID 165165529
12-[4-(3-phenylphenyl)phenyl]-11H-indolo[2,3-a]carbazole
CID 165165620
5-(4-fluorophenyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene
CID 171780846
(4,6-diphenyl-1,3,5-triazin-2-yl)-(11H-indolo[2,3-a]carbazol-12-yl)phosphane
CID 143992537
12-[4-(4-carbazol-9-ylphenyl)-6-(11H-indolo[2,3-a]carbazol-12-yl)-2-pyridinyl]-11-phenylindolo[2,3-a]carbazole
CID 88887877
CID 174154038
CID 174154038
9H-carbazole;2-phenylpyrimidine
CID 135341743
2-phenyl-9H-carbazol-1-ol
CID 118682381
12-tert-butyl-11H-indolo[2,3-a]carbazole
CID 172511802
3,4-diphenyl-5H-pyrido[3,2-b]indole
CID 15355508
3-(9H-carbazol-3-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]carbazole;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]carbazol-3-yl]carbazole
CID 160627563

Frequently Asked Questions

What is the IUPAC name of 20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
The IUPAC name of 20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene (CID 156900558) is 20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene.
What is the SMILES notation for 20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
The canonical SMILES for 20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene is c1ccc(-c2cnc(-c3c4ccccc4n4ccc5c6ccccc6[nH]c5c34)nc2)cc1.
What is the InChIKey of 20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
The InChIKey is LCOVTLBUJKEGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4/c1-2-8-18(9-3-1)19-16-29-28(30-17-19)25-22-11-5-7-13-24(22)32-15-14-21-20-10-4-6-12-23(20)31-26(21)27(25)32/h1-17,31H.
What are the key properties of 20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene?
20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene has a molecular weight of 410.48 g/mol, XLogP of 6.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(5-phenylpyrimidin-2-yl)-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 156900558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).