17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

About 17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (PubChem CID 166584755) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is 17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

Molecular Properties

Compound Name	17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
PubChem CID	166584755
Molecular Formula	C59H38N4
Molecular Weight	802.98 g/mol
Exact Mass	802.31
IUPAC Name	17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
SMILES	c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc6c5nc(-c5ccccc5)c5cc7c(cc56)c5ccccc5n7-c5ccccc5)cc4)c3)n2)cc1
InChI	InChI=1S/C59H38N4/c1-5-17-41(18-6-1)53-38-54(42-19-7-2-8-20-42)61-59(60-53)45-24-15-23-44(35-45)39-31-33-40(34-32-39)47-28-16-29-49-50-36-51-48-27-13-14-30-55(48)63(46-25-11-4-12-26-46)56(51)37-52(50)57(62-58(47)49)43-21-9-3-10-22-43/h1-38H
InChIKey	BKQWIFUVDAWTLS-UHFFFAOYSA-N
XLogP	15.28
TPSA	43.60 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The IUPAC name of 17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (CID 166584755) is 17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

What is the SMILES notation for 17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The canonical SMILES for 17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5cccc6c5nc(-c5ccccc5)c5cc7c(cc56)c5ccccc5n7-c5ccccc5)cc4)c3)n2)cc1.

What is the InChIKey of 17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The InChIKey is BKQWIFUVDAWTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4/c1-5-17-41(18-6-1)53-38-54(42-19-7-2-8-20-42)61-59(60-53)45-24-15-23-44(35-45)39-31-33-40(34-32-39)47-28-16-29-49-50-36-51-48-27-13-14-30-55(48)63(46-25-11-4-12-26-46)56(51)37-52(50)57(62-58(47)49)43-21-9-3-10-22-43/h1-38H.

What are the key properties of 17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene has a molecular weight of 802.98 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,14-diphenyl-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 166584755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).