7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

About 7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 164723983) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is 7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name	7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
PubChem CID	164723983
Molecular Formula	C59H38N4
Molecular Weight	802.98 g/mol
Exact Mass	802.31
IUPAC Name	7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILES	c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ccc6c(c5)c5ccc7c(-c8ccccc8)nc8ccccc8c7c5n6-c5ccccc5)cc4)c3)n2)cc1
InChI	InChI=1S/C59H38N4/c1-5-16-41(17-6-1)53-38-54(42-18-7-2-8-19-42)62-59(61-53)46-23-15-22-44(36-46)39-28-30-40(31-29-39)45-32-35-55-51(37-45)48-33-34-50-56(58(48)63(55)47-24-11-4-12-25-47)49-26-13-14-27-52(49)60-57(50)43-20-9-3-10-21-43/h1-38H
InChIKey	IEEUCLPBHMBWTQ-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 7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?

The IUPAC name of 7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 164723983) is 7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?

The canonical SMILES for 7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc(-c5ccc6c(c5)c5ccc7c(-c8ccccc8)nc8ccccc8c7c5n6-c5ccccc5)cc4)c3)n2)cc1.

What is the InChIKey of 7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?

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

What are the key properties of 7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?

7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-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 7-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 164723983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).