17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene

C40H26N4 — CID 90223464

IUPAC17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene
SMILESc1ccc(-c2cnc(-c3ccc(-n4c5ccccc5c5c6ccc7c(ccn7-c7ccccc7)c6ccc54)cc3)nc2)cc1
InChIInChI=1S/C40H26N4/c1-3-9-27(10-4-1)29-25-41-40(42-26-29)28-15-17-31(18-16-28)44-37-14-8-7-13-35(37)39-34-20-21-36-33(32(34)19-22-38(39)44)23-24-43(36)30-11-5-2-6-12-30/h1-26H
InChIKeyYBNQVQXUGIMIQP-UHFFFAOYSA-N
MW562.68 g/mol
LogP10.00
Rot. Bonds4

About 17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene

17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene (PubChem CID 90223464) has the molecular formula C40H26N4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene.

Molecular Properties

Compound Name17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene
PubChem CID90223464
Molecular FormulaC40H26N4
Molecular Weight562.68 g/mol
Exact Mass562.22
IUPAC Name17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene
SMILESc1ccc(-c2cnc(-c3ccc(-n4c5ccccc5c5c6ccc7c(ccn7-c7ccccc7)c6ccc54)cc3)nc2)cc1
InChIInChI=1S/C40H26N4/c1-3-9-27(10-4-1)29-25-41-40(42-26-29)28-15-17-31(18-16-28)44-37-14-8-7-13-35(37)39-34-20-21-36-33(32(34)19-22-38(39)44)23-24-43(36)30-11-5-2-6-12-30/h1-26H
InChIKeyYBNQVQXUGIMIQP-UHFFFAOYSA-N
XLogP10.00
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene with MolForge

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Related Compounds

6-phenyl-3-(2-phenylpyrimidin-5-yl)pyrrolo[2,3-c]carbazole
CID 123906057
3-phenyl-6-[4-(2-phenylcarbazol-9-yl)phenyl]pyrrolo[2,3-c]carbazole
CID 118315311
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-17-phenyl-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene
CID 90223134
17-phenyl-9-(2-phenylpyrimidin-4-yl)-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene
CID 90223450
20-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-6,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
CID 90223334
3-phenyl-6-(3-triphenylen-2-ylphenyl)pyrrolo[2,3-c]carbazole
CID 118315256
6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenylpyrrolo[2,3-c]carbazole
CID 90130563
6-[4-[4-(4,6-diphenyl-2-pyridinyl)quinazolin-2-yl]phenyl]-3-phenylpyrrolo[2,3-c]carbazole
CID 118317331
6-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-11-(3-phenylphenyl)-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
CID 129303379
17-phenyl-3-(4-pyridin-3-ylphenyl)-3,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4,6,8,11,14(18),15,19-nonaene
CID 90223476
7-phenyl-14-(2-phenylpyrimidin-5-yl)-7,14-diazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaene
CID 90223580
3-(4-isoquinolin-4-ylphenyl)-6-phenylpyrrolo[2,3-c]carbazole
CID 123386659

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene?
The IUPAC name of 17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene (CID 90223464) is 17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene.
What is the SMILES notation for 17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene?
The canonical SMILES for 17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene is c1ccc(-c2cnc(-c3ccc(-n4c5ccccc5c5c6ccc7c(ccn7-c7ccccc7)c6ccc54)cc3)nc2)cc1.
What is the InChIKey of 17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene?
The InChIKey is YBNQVQXUGIMIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4/c1-3-9-27(10-4-1)29-25-41-40(42-26-29)28-15-17-31(18-16-28)44-37-14-8-7-13-35(37)39-34-20-21-36-33(32(34)19-22-38(39)44)23-24-43(36)30-11-5-2-6-12-30/h1-26H.
What are the key properties of 17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene?
17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene has a molecular weight of 562.68 g/mol, XLogP of 10.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenyl-9-[4-(5-phenylpyrimidin-2-yl)phenyl]-9,17-diazapentacyclo[11.7.0.02,10.03,8.014,18]icosa-1(13),2(10),3,5,7,11,14(18),15,19-nonaene is sourced from PubChem (CID 90223464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).