10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine

C63H39N3 — CID 146548146

IUPAC10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine
SMILESc1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5ccc(-c6cc(-c7cc8ccccc8c8ccccc78)nc(-c7cc8ccccc8c8ccccc78)n6)cc5)c4)cccc23)cc1
InChIInChI=1S/C63H39N3/c1-2-16-42(17-3-1)62-55-30-15-29-49(61(55)54-28-12-13-31-58(54)64-62)44-21-14-20-43(36-44)40-32-34-41(35-33-40)59-39-60(56-37-45-18-4-6-22-47(45)50-24-8-10-26-52(50)56)66-63(65-59)57-38-46-19-5-7-23-48(46)51-25-9-11-27-53(51)57/h1-39H
InChIKeyDLJSYLSIFUCJQL-UHFFFAOYSA-N
MW838.03 g/mol
LogP16.79
Rot. Bonds6

About 10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine

10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine (PubChem CID 146548146) has the molecular formula C63H39N3 and a molecular weight of 838.03 g/mol. Its IUPAC name is 10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine.

Molecular Properties

Compound Name10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine
PubChem CID146548146
Molecular FormulaC63H39N3
Molecular Weight838.03 g/mol
Exact Mass837.31
IUPAC Name10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine
SMILESc1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5ccc(-c6cc(-c7cc8ccccc8c8ccccc78)nc(-c7cc8ccccc8c8ccccc78)n6)cc5)c4)cccc23)cc1
InChIInChI=1S/C63H39N3/c1-2-16-42(17-3-1)62-55-30-15-29-49(61(55)54-28-12-13-31-58(54)64-62)44-21-14-20-43(36-44)40-32-34-41(35-33-40)59-39-60(56-37-45-18-4-6-22-47(45)50-24-8-10-26-52(50)56)66-63(65-59)57-38-46-19-5-7-23-48(46)51-25-9-11-27-53(51)57/h1-39H
InChIKeyDLJSYLSIFUCJQL-UHFFFAOYSA-N
XLogP16.79
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.03
LogP ≤ 516.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475247
2-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]-6,10-diphenylphenanthridine
CID 146549168
6-[4-[3-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665626
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
6-[4-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]thiadiazolo[3,4-k]phenanthridine
CID 165383295
6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122665638
6-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine;6-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine;6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine
CID 158632556
3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenyl-10-(3-phenylphenyl)phenanthridine
CID 146548907
2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline
CID 118641260
10-phenyl-6-[4-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]phenyl]phenanthridine
CID 146548513
10-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3,6-diphenylphenanthridine
CID 146548788
14-[4-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123262

Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine?
The IUPAC name of 10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine (CID 146548146) is 10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine.
What is the SMILES notation for 10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine?
The canonical SMILES for 10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine is c1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5ccc(-c6cc(-c7cc8ccccc8c8ccccc78)nc(-c7cc8ccccc8c8ccccc78)n6)cc5)c4)cccc23)cc1.
What is the InChIKey of 10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine?
The InChIKey is DLJSYLSIFUCJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N3/c1-2-16-42(17-3-1)62-55-30-15-29-49(61(55)54-28-12-13-31-58(54)64-62)44-21-14-20-43(36-44)40-32-34-41(35-33-40)59-39-60(56-37-45-18-4-6-22-47(45)50-24-8-10-26-52(50)56)66-63(65-59)57-38-46-19-5-7-23-48(46)51-25-9-11-27-53(51)57/h1-39H.
What are the key properties of 10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine?
10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine has a molecular weight of 838.03 g/mol, XLogP of 16.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-6-phenylphenanthridine is sourced from PubChem (CID 146548146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).