CID 134551887

C64H39N3 — CID 134551887

IUPAC—
SMILESc1ccc(-c2cc(-n3c4c5c(ccc4c4ccc6ccccc6c43)C3(c4ccccc4-5)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C64H39N3/c1-3-20-41(21-4-1)57-39-58(66-62(65-57)42-22-5-2-6-23-42)67-60-43-24-8-7-19-40(43)35-36-46(60)47-37-38-56-59(61(47)67)48-27-11-14-30-51(48)64(56)54-33-17-15-31-52(54)63(53-32-16-18-34-55(53)64)49-28-12-9-25-44(49)45-26-10-13-29-50(45)63/h1-39H
InChIKeyWKTXVHQLEIYWJR-UHFFFAOYSA-N
MW850.04 g/mol
LogP15.10
Rot. Bonds3

About CID 134551887

CID 134551887 (PubChem CID 134551887) has the molecular formula C64H39N3 and a molecular weight of 850.04 g/mol.

Molecular Properties

Compound NameCID 134551887
PubChem CID134551887
Molecular FormulaC64H39N3
Molecular Weight850.04 g/mol
Exact Mass849.31
IUPAC Name—
SMILESc1ccc(-c2cc(-n3c4c5c(ccc4c4ccc6ccccc6c43)C3(c4ccccc4-5)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C64H39N3/c1-3-20-41(21-4-1)57-39-58(66-62(65-57)42-22-5-2-6-23-42)67-60-43-24-8-7-19-40(43)35-36-46(60)47-37-38-56-59(61(47)67)48-27-11-14-30-51(48)64(56)54-33-17-15-31-52(54)63(53-32-16-18-34-55(53)64)49-28-12-9-25-44(49)45-26-10-13-29-50(45)63/h1-39H
InChIKeyWKTXVHQLEIYWJR-UHFFFAOYSA-N
XLogP15.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.04
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 159982041
CID 159982041
12-(2,6-diphenylpyrimidin-4-yl)-7-phenyl-7-pyridin-4-ylindeno[1,2-a]carbazole
CID 135176939
CID 158568558
CID 158568558
12'-[2-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169014850
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-3-ylpyrimidine
CID 155186130
4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 130355554
12'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,7'-indeno[1,2-a]carbazole];ethane
CID 145066280
12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90247208
12'-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-1'-phenylspiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90253795
4,6-diphenyl-2-spiro[benzo[c]fluorene-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
CID 134258331
12'-(4,6-diphenyl-1,3,5-triazin-2-yl)-3'-(9-phenylcarbazol-3-yl)spiro[benzo[c]fluorene-7,7'-indeno[1,2-a]carbazole]
CID 118613583
12'-[4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90247348

Frequently Asked Questions

What is the IUPAC name of CID 134551887?
The IUPAC name of CID 134551887 (CID 134551887) is not available.
What is the SMILES notation for CID 134551887?
The canonical SMILES for CID 134551887 is c1ccc(-c2cc(-n3c4c5c(ccc4c4ccc6ccccc6c43)C3(c4ccccc4-5)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of CID 134551887?
The InChIKey is WKTXVHQLEIYWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39N3/c1-3-20-41(21-4-1)57-39-58(66-62(65-57)42-22-5-2-6-23-42)67-60-43-24-8-7-19-40(43)35-36-46(60)47-37-38-56-59(61(47)67)48-27-11-14-30-51(48)64(56)54-33-17-15-31-52(54)63(53-32-16-18-34-55(53)64)49-28-12-9-25-44(49)45-26-10-13-29-50(45)63/h1-39H.
What are the key properties of CID 134551887?
CID 134551887 has a molecular weight of 850.04 g/mol, XLogP of 15.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134551887 is sourced from PubChem (CID 134551887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).