CID 137451109

C53H35N5 — CID 137451109

IUPAC—
SMILESc1cnc(-c2ccc(N3c4ccccc4C4(c5ccccc53)c3ccccc3C3(c5ccccc5N(c5cccnc5)c5ccccc53)c3ccccc34)cc2)nc1
InChIInChI=1S/C53H35N5/c1-3-18-41-39(16-1)52(43-20-5-9-24-47(43)57(48-25-10-6-21-44(48)52)37-30-28-36(29-31-37)51-55-33-14-34-56-51)40-17-2-4-19-42(40)53(41)45-22-7-11-26-49(45)58(38-15-13-32-54-35-38)50-27-12-8-23-46(50)53/h1-35H
InChIKeyYJPYKVKUFBMMNW-UHFFFAOYSA-N
MW741.90 g/mol
LogP12.18
Rot. Bonds3

About CID 137451109

CID 137451109 (PubChem CID 137451109) has the molecular formula C53H35N5 and a molecular weight of 741.90 g/mol.

Molecular Properties

Compound NameCID 137451109
PubChem CID137451109
Molecular FormulaC53H35N5
Molecular Weight741.90 g/mol
Exact Mass741.29
IUPAC Name—
SMILESc1cnc(-c2ccc(N3c4ccccc4C4(c5ccccc53)c3ccccc3C3(c5ccccc5N(c5cccnc5)c5ccccc53)c3ccccc34)cc2)nc1
InChIInChI=1S/C53H35N5/c1-3-18-41-39(16-1)52(43-20-5-9-24-47(43)57(48-25-10-6-21-44(48)52)37-30-28-36(29-31-37)51-55-33-14-34-56-51)40-17-2-4-19-42(40)53(41)45-22-7-11-26-49(45)58(38-15-13-32-54-35-38)50-27-12-8-23-46(50)53/h1-35H
InChIKeyYJPYKVKUFBMMNW-UHFFFAOYSA-N
XLogP12.18
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.90
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-phenyl-10'-(8-pyridin-3-yl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-9,9'-spirobi[acridine]
CID 139574637
10-(5-pyridin-3-ylpyrido[3,2-b]indol-8-yl)spiro[acridine-9,9'-fluorene]
CID 138641297
10-phenyl-10'-[3-(trifluoromethyl)-2-pyridinyl]-9,9'-spirobi[acridine]
CID 139575024
10-phenyl-9,9-dipyridin-2-ylacridine
CID 58029185
10-phenylspiro[acridine-9,5'-pyrido[4,3-g]isoquinoline]-10'-one
CID 159430495
5-bromo-10'-phenylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-acridine]
CID 147334151
9,9-dimethyl-10-(5-pyridin-3-ylpyrido[3,2-b]indol-7-yl)acridine
CID 138641354
10'-[3-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine]
CID 138497381
2-phenyl-10,10'-bis(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465104
10-phenyl-3-pyridin-4-ylspiro[acridine-9,9'-fluorene]
CID 146495033
4-phenyl-10'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-pyridin-2-ylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,9'-acridine]
CID 138497375
10-phenyl-10'-(5-pyridin-4-ylpyrido[3,2-b]indol-8-yl)-9,9'-spirobi[acridine]
CID 139574635

Frequently Asked Questions

What is the IUPAC name of CID 137451109?
The IUPAC name of CID 137451109 (CID 137451109) is not available.
What is the SMILES notation for CID 137451109?
The canonical SMILES for CID 137451109 is c1cnc(-c2ccc(N3c4ccccc4C4(c5ccccc53)c3ccccc3C3(c5ccccc5N(c5cccnc5)c5ccccc53)c3ccccc34)cc2)nc1.
What is the InChIKey of CID 137451109?
The InChIKey is YJPYKVKUFBMMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N5/c1-3-18-41-39(16-1)52(43-20-5-9-24-47(43)57(48-25-10-6-21-44(48)52)37-30-28-36(29-31-37)51-55-33-14-34-56-51)40-17-2-4-19-42(40)53(41)45-22-7-11-26-49(45)58(38-15-13-32-54-35-38)50-27-12-8-23-46(50)53/h1-35H.
What are the key properties of CID 137451109?
CID 137451109 has a molecular weight of 741.90 g/mol, XLogP of 12.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137451109 is sourced from PubChem (CID 137451109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).