9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole

C44H33N3 — CID 174246903

IUPAC9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole
SMILESC1=Cc2c(c3c(n2-c2ccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c5ccccc45)cc2)C=CCC3)CC1
InChIInChI=1S/C44H33N3/c1-3-13-31(14-4-1)40-29-41(32-15-5-2-6-16-32)46-44(45-40)39-28-27-34(35-17-7-8-18-36(35)39)30-23-25-33(26-24-30)47-42-21-11-9-19-37(42)38-20-10-12-22-43(38)47/h1-8,11-18,21-29H,9-10,19-20H2
InChIKeyPFVVSXCWGNAUHN-UHFFFAOYSA-N
MW603.77 g/mol
LogP11.01
Rot. Bonds5

About 9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole

9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole (PubChem CID 174246903) has the molecular formula C44H33N3 and a molecular weight of 603.77 g/mol. Its IUPAC name is 9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole.

Molecular Properties

Compound Name9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole
PubChem CID174246903
Molecular FormulaC44H33N3
Molecular Weight603.77 g/mol
Exact Mass603.27
IUPAC Name9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole
SMILESC1=Cc2c(c3c(n2-c2ccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c5ccccc45)cc2)C=CCC3)CC1
InChIInChI=1S/C44H33N3/c1-3-13-31(14-4-1)40-29-41(32-15-5-2-6-16-32)46-44(45-40)39-28-27-34(35-17-7-8-18-36(35)39)30-23-25-33(26-24-30)47-42-21-11-9-19-37(42)38-20-10-12-22-43(38)47/h1-8,11-18,21-29H,9-10,19-20H2
InChIKeyPFVVSXCWGNAUHN-UHFFFAOYSA-N
XLogP11.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-[6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 138614706
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole
CID 139456072
3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5,6-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 89431253
9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
CID 155203911
9-[5-carbazol-9-yl-6-(3,4-dihydrocarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]carbazole
CID 142508357
5-(4,6-diphenylpyrimidin-2-yl)-7-phenyl-10,11-dihydroindolo[2,3-b]carbazole
CID 170205043
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene
CID 170137828
9-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,6-diphenylpyrazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 170262472
9-[4-[4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2,5-dimethylphenyl]phenyl]carbazole
CID 71097259
9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]naphthalen-1-yl]phenyl]carbazole
CID 167237400
9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-(9-phenylphenanthren-2-yl)-1,2-dihydrocarbazole
CID 144976799
9-[4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,2-dihydrocarbazole
CID 146489535

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole?
The IUPAC name of 9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole (CID 174246903) is 9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole.
What is the SMILES notation for 9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole?
The canonical SMILES for 9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole is C1=Cc2c(c3c(n2-c2ccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c5ccccc45)cc2)C=CCC3)CC1.
What is the InChIKey of 9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole?
The InChIKey is PFVVSXCWGNAUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3/c1-3-13-31(14-4-1)40-29-41(32-15-5-2-6-16-32)46-44(45-40)39-28-27-34(35-17-7-8-18-36(35)39)30-23-25-33(26-24-30)47-42-21-11-9-19-37(42)38-20-10-12-22-43(38)47/h1-8,11-18,21-29H,9-10,19-20H2.
What are the key properties of 9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole?
9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole has a molecular weight of 603.77 g/mol, XLogP of 11.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole is sourced from PubChem (CID 174246903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).