7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine

C45H33N3 — CID 137307548

IUPAC7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine
SMILESC1=Cc2c(c3ncccc3c3ccc(-c4cccc(-c5cccc(C6=NC(c7ccccc7)=CC(c7ccccc7)N6)c5)c4)cc23)CC1
InChIInChI=1S/C45H33N3/c1-3-12-30(13-4-1)42-29-43(31-14-5-2-6-15-31)48-45(47-42)36-19-10-18-34(27-36)32-16-9-17-33(26-32)35-23-24-38-40-22-11-25-46-44(40)39-21-8-7-20-37(39)41(38)28-35/h1-7,9-20,22-29,42H,8,21H2,(H,47,48)
InChIKeyAOHFTQQCPXSMPC-UHFFFAOYSA-N
MW615.78 g/mol
LogP10.81
Rot. Bonds5

About 7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine

7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine (PubChem CID 137307548) has the molecular formula C45H33N3 and a molecular weight of 615.78 g/mol. Its IUPAC name is 7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine.

Molecular Properties

Compound Name7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine
PubChem CID137307548
Molecular FormulaC45H33N3
Molecular Weight615.78 g/mol
Exact Mass615.27
IUPAC Name7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine
SMILESC1=Cc2c(c3ncccc3c3ccc(-c4cccc(-c5cccc(C6=NC(c7ccccc7)=CC(c7ccccc7)N6)c5)c4)cc23)CC1
InChIInChI=1S/C45H33N3/c1-3-12-30(13-4-1)42-29-43(31-14-5-2-6-15-31)48-45(47-42)36-19-10-18-34(27-36)32-16-9-17-33(26-32)35-23-24-38-40-22-11-25-46-44(40)39-21-8-7-20-37(39)41(38)28-35/h1-7,9-20,22-29,42H,8,21H2,(H,47,48)
InChIKeyAOHFTQQCPXSMPC-UHFFFAOYSA-N
XLogP10.81
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 155111528
2-(7-dibenzofuran-2-yldibenzofuran-3-yl)-4,6-diphenyl-1,6-dihydropyrimidine
CID 166961446
4-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-2,6-diphenyl-1,6-dihydropyrimidine
CID 143904743
4,6-diphenyl-2-[8-[4-(4-phenylphenyl)phenyl]-6,7-dihydrodibenzofuran-4-yl]-1,6-dihydropyrimidine
CID 170366115
3-[4-[4-[5-[4-[2-(3-cyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]phenyl]-6-phenyl-1,6-dihydropyrimidin-2-yl]benzonitrile
CID 137078762
3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 159908537
7-[4-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]-3-phenanthren-2-ylbenzo[c]carbazole
CID 137214905
3-(9,9-dimethylfluoren-1-yl)-6-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)-9-phenylcarbazole
CID 145327751
7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine
CID 143904808
4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine
CID 167233632
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833
21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene
CID 146231160

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine?
The IUPAC name of 7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine (CID 137307548) is 7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine.
What is the SMILES notation for 7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine?
The canonical SMILES for 7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine is C1=Cc2c(c3ncccc3c3ccc(-c4cccc(-c5cccc(C6=NC(c7ccccc7)=CC(c7ccccc7)N6)c5)c4)cc23)CC1.
What is the InChIKey of 7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine?
The InChIKey is AOHFTQQCPXSMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3/c1-3-12-30(13-4-1)42-29-43(31-14-5-2-6-15-31)48-45(47-42)36-19-10-18-34(27-36)32-16-9-17-33(26-32)35-23-24-38-40-22-11-25-46-44(40)39-21-8-7-20-37(39)41(38)28-35/h1-7,9-20,22-29,42H,8,21H2,(H,47,48).
What are the key properties of 7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine?
7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine has a molecular weight of 615.78 g/mol, XLogP of 10.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine is sourced from PubChem (CID 137307548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).