8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline

C53H35N — CID 145303095

IUPAC8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline
SMILESc1ccc(C23c4ccccc4-c4cccc(c42)[C@@](c2ccccc2)(c2cccc(-c4ccc(-c5cccc6cccnc56)cc4)c2)c2ccccc23)cc1
InChIInChI=1S/C53H35N/c1-3-18-40(19-4-1)52(42-22-11-16-39(35-42)36-30-32-37(33-31-36)43-24-12-15-38-17-14-34-54-51(38)43)47-27-9-10-28-48(47)53(41-20-5-2-6-21-41)46-26-8-7-23-44(46)45-25-13-29-49(52)50(45)53/h1-35H/t52-,53?/m0/s1
InChIKeyYCRTZMCGVAXPEL-DYFHUPOKSA-N
MW685.87 g/mol
LogP12.63
Rot. Bonds5

About 8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline

8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline (PubChem CID 145303095) has the molecular formula C53H35N and a molecular weight of 685.87 g/mol. Its IUPAC name is 8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline.

Molecular Properties

Compound Name8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline
PubChem CID145303095
Molecular FormulaC53H35N
Molecular Weight685.87 g/mol
Exact Mass685.28
IUPAC Name8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline
SMILESc1ccc(C23c4ccccc4-c4cccc(c42)[C@@](c2ccccc2)(c2cccc(-c4ccc(-c5cccc6cccnc56)cc4)c2)c2ccccc23)cc1
InChIInChI=1S/C53H35N/c1-3-18-40(19-4-1)52(42-22-11-16-39(35-42)36-30-32-37(33-31-36)43-24-12-15-38-17-14-34-54-51(38)43)47-27-9-10-28-48(47)53(41-20-5-2-6-21-41)46-26-8-7-23-44(46)45-25-13-29-49(52)50(45)53/h1-35H/t52-,53?/m0/s1
InChIKeyYCRTZMCGVAXPEL-DYFHUPOKSA-N
XLogP12.63
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.87
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline with MolForge

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Related Compounds

8-[4-[2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]quinoline;8-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]quinoline;8-[4-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]quinoline
CID 158679328
8-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]quinoline
CID 167177391
8-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline
CID 146547967
8-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 167359606
8-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146649010
9,9-bis[3-(3-phenylphenyl)phenyl]fluorene
CID 140873482
2-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 130375020
2,4-diphenyl-6-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 130375062
8-[4-[4-phenyl-6-[4-(9,9'-spirobi[fluorene]-1-yl)naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146648983
5-phenyl-8-[3-(9-phenylfluoren-9-yl)phenyl]pyrido[3,2-b]indole
CID 149073025
3,9,9-triphenylfluorene
CID 140844354
8-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146648566

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline?
The IUPAC name of 8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline (CID 145303095) is 8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline.
What is the SMILES notation for 8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline?
The canonical SMILES for 8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline is c1ccc(C23c4ccccc4-c4cccc(c42)[C@@](c2ccccc2)(c2cccc(-c4ccc(-c5cccc6cccnc56)cc4)c2)c2ccccc23)cc1.
What is the InChIKey of 8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline?
The InChIKey is YCRTZMCGVAXPEL-DYFHUPOKSA-N. The full InChI is InChI=1S/C53H35N/c1-3-18-40(19-4-1)52(42-22-11-16-39(35-42)36-30-32-37(33-31-36)43-24-12-15-38-17-14-34-54-51(38)43)47-27-9-10-28-48(47)53(41-20-5-2-6-21-41)46-26-8-7-23-44(46)45-25-13-29-49(52)50(45)53/h1-35H/t52-,53?/m0/s1.
What are the key properties of 8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline?
8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline has a molecular weight of 685.87 g/mol, XLogP of 12.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline is sourced from PubChem (CID 145303095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).