17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

About 17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (PubChem CID 166584354) has the molecular formula C57H42N4 and a molecular weight of 782.99 g/mol. Its IUPAC name is 17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name	17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
PubChem CID	166584354
Molecular Formula	C57H42N4
Molecular Weight	782.99 g/mol
Exact Mass	782.34
IUPAC Name	17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
SMILES	Cc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)nc(-c3ccc(-c4cccc5c4nc(-c4ccccc4)c4ccc6c(c7ccccc7n6-c6ccccc6)c45)cc3)n2)c1
InChI	InChI=1S/C57H42N4/c1-35-28-36(2)31-42(30-35)49-34-50(43-32-37(3)29-38(4)33-43)59-57(58-49)41-24-22-39(23-25-41)45-19-13-20-47-53-48(55(60-56(45)47)40-14-7-5-8-15-40)26-27-52-54(53)46-18-11-12-21-51(46)61(52)44-16-9-6-10-17-44/h5-34H,1-4H3
InChIKey	OUSMFZQXGPUKNF-UHFFFAOYSA-N
XLogP	14.84
TPSA	43.60 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.99
LogP ≤ 5	14.84
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-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?

The IUPAC name of 17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (CID 166584354) is 17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.

What is the SMILES notation for 17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?

The canonical SMILES for 17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is Cc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)nc(-c3ccc(-c4cccc5c4nc(-c4ccccc4)c4ccc6c(c7ccccc7n6-c6ccccc6)c45)cc3)n2)c1.

What is the InChIKey of 17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?

The InChIKey is OUSMFZQXGPUKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N4/c1-35-28-36(2)31-42(30-35)49-34-50(43-32-37(3)29-38(4)33-43)59-57(58-49)41-24-22-39(23-25-41)45-19-13-20-47-53-48(55(60-56(45)47)40-14-7-5-8-15-40)26-27-52-54(53)46-18-11-12-21-51(46)61(52)44-16-9-6-10-17-44/h5-34H,1-4H3.

What are the key properties of 17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?

17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene has a molecular weight of 782.99 g/mol, XLogP of 14.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is sourced from PubChem (CID 166584354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).