2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine

C47H31N3 — CID 118371063

IUPAC2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine
SMILESC1=CC2=CC=C3CC=CC4=C3C2C(=C1)C=C4c1nc(-c2ccc(-c3ccc4c5c6c(ccc35)C=CCC6=CC4)cc2)cc(-c2cccnc2)n1
InChIInChI=1S/C47H31N3/c1-5-30-17-19-34-20-22-37(39-23-21-32(6-1)43(30)46(34)39)28-12-14-29(15-13-28)41-26-42(36-10-4-24-48-27-36)50-47(49-41)40-25-35-9-2-7-31-16-18-33-8-3-11-38(40)45(33)44(31)35/h1-4,6-7,9-18,20-27,44H,5,8,19H2
InChIKeyHSQUVOOYOXROPA-UHFFFAOYSA-N
MW637.79 g/mol
LogP11.01
Rot. Bonds4

About 2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine

2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine (PubChem CID 118371063) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine
PubChem CID118371063
Molecular FormulaC47H31N3
Molecular Weight637.79 g/mol
Exact Mass637.25
IUPAC Name2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine
SMILESC1=CC2=CC=C3CC=CC4=C3C2C(=C1)C=C4c1nc(-c2ccc(-c3ccc4c5c6c(ccc35)C=CCC6=CC4)cc2)cc(-c2cccnc2)n1
InChIInChI=1S/C47H31N3/c1-5-30-17-19-34-20-22-37(39-23-21-32(6-1)43(30)46(34)39)28-12-14-29(15-13-28)41-26-42(36-10-4-24-48-27-36)50-47(49-41)40-25-35-9-2-7-31-16-18-33-8-3-11-38(40)45(33)44(31)35/h1-4,6-7,9-18,20-27,44H,5,8,19H2
InChIKeyHSQUVOOYOXROPA-UHFFFAOYSA-N
XLogP11.01
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-[3-[7-(4,6-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-1,9-dihydropyrene;6-[3-[2-[7-(4,6-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-1,9-dihydropyrene;6-[4-[2-[7-(4,6-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-1,9-dihydropyrene;1-[2-[2-[7-(4,6-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]pyrene
CID 161480275
2'-(8,10-dihydropyren-1-yl)-7'-pyren-1-yl-9,9'-spirobi[fluorene]
CID 123822403
1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene
CID 143388675
2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758533
2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 118314046
4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine
CID 130263623
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,10-dimethyl-3-azahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,15,18,20(24),21-decaene
CID 163916491
4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 118313945
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263014
2-naphthalen-1-yl-4-(4-naphthalen-1-ylphenyl)-6-pyridin-3-ylpyrimidine
CID 155089111
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine
CID 165168520
4-[4-(9H-fluoren-4-yl)phenyl]-2-(4-phenylphenyl)-6-pyridin-3-ylpyrimidine
CID 163836972

Frequently Asked Questions

What is the IUPAC name of 2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine?
The IUPAC name of 2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine (CID 118371063) is 2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine.
What is the SMILES notation for 2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine?
The canonical SMILES for 2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine is C1=CC2=CC=C3CC=CC4=C3C2C(=C1)C=C4c1nc(-c2ccc(-c3ccc4c5c6c(ccc35)C=CCC6=CC4)cc2)cc(-c2cccnc2)n1.
What is the InChIKey of 2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine?
The InChIKey is HSQUVOOYOXROPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-5-30-17-19-34-20-22-37(39-23-21-32(6-1)43(30)46(34)39)28-12-14-29(15-13-28)41-26-42(36-10-4-24-48-27-36)50-47(49-41)40-25-35-9-2-7-31-16-18-33-8-3-11-38(40)45(33)44(31)35/h1-4,6-7,9-18,20-27,44H,5,8,19H2.
What are the key properties of 2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine?
2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine has a molecular weight of 637.79 g/mol, XLogP of 11.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,10c-dihydropyren-4-yl)-4-[4-(4,6-dihydropyren-1-yl)phenyl]-6-pyridin-3-ylpyrimidine is sourced from PubChem (CID 118371063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).