5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole

C49H32N2 — CID 130269142

IUPAC5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole
SMILESc1ccc(-c2nc3cc(-c4ccc5c6ccccc6c6ccccc6c6ccccc6c6ccccc6c5c4)ccc3n2-c2ccccc2)cc1
InChIInChI=1S/C49H32N2/c1-3-15-33(16-4-1)49-50-47-32-35(28-30-48(47)51(49)36-17-5-2-6-18-36)34-27-29-45-43-25-12-11-23-41(43)39-21-8-7-19-37(39)38-20-9-10-22-40(38)42-24-13-14-26-44(42)46(45)31-34/h1-32H/b38-37-,41-39-,42-40-,45-43-,46-44-
InChIKeyZXIAYRZMLMOXDP-CIGWJQLMSA-N
MW648.81 g/mol
LogP13.25
Rot. Bonds3

About 5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole

5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole (PubChem CID 130269142) has the molecular formula C49H32N2 and a molecular weight of 648.81 g/mol. Its IUPAC name is 5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole.

Molecular Properties

Compound Name5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole
PubChem CID130269142
Molecular FormulaC49H32N2
Molecular Weight648.81 g/mol
Exact Mass648.26
IUPAC Name5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole
SMILESc1ccc(-c2nc3cc(-c4ccc5c6ccccc6c6ccccc6c6ccccc6c6ccccc6c5c4)ccc3n2-c2ccccc2)cc1
InChIInChI=1S/C49H32N2/c1-3-15-33(16-4-1)49-50-47-32-35(28-30-48(47)51(49)36-17-5-2-6-18-36)34-27-29-45-43-25-12-11-23-41(43)39-21-8-7-19-37(39)38-20-9-10-22-40(38)42-24-13-14-26-44(42)46(45)31-34/h1-32H/b38-37-,41-39-,42-40-,45-43-,46-44-
InChIKeyZXIAYRZMLMOXDP-CIGWJQLMSA-N
XLogP13.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole with MolForge

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Related Compounds

5-[4-[6-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]-9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
CID 58953757
5-(12-naphthalen-2-ylchrysen-6-yl)-1,2-diphenylbenzimidazole
CID 143743337
5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1,2-diphenylbenzimidazole
CID 88598537
9-phenyl-3-[7-(1-phenylbenzimidazol-2-yl)triphenylen-2-yl]carbazole
CID 169294130
5-(3-bromophenyl)-1,2-diphenylbenzimidazole
CID 122424996
5-[4-(6-naphthalen-1-yl-9,10-diphenylanthracen-2-yl)phenyl]-1,2-diphenylbenzimidazole
CID 58953645
1-(9,10-diphenylanthracen-2-yl)-2,5-diphenylbenzimidazole
CID 58953775
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
2-[4-(5-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)phenyl]-1-phenylbenzimidazole
CID 167410699
1-phenyl-2-[4-[4-(2-phenylbenzimidazol-1-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzimidazole
CID 171812770
2-[4-(1,8-diphenylphenanthren-3-yl)phenyl]-1-phenylbenzimidazole
CID 175392622
1-phenyl-2-[4-triphenylen-2-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]benzimidazole
CID 171812772

Frequently Asked Questions

What is the IUPAC name of 5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole?
The IUPAC name of 5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole (CID 130269142) is 5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole.
What is the SMILES notation for 5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole?
The canonical SMILES for 5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole is c1ccc(-c2nc3cc(-c4ccc5c6ccccc6c6ccccc6c6ccccc6c6ccccc6c5c4)ccc3n2-c2ccccc2)cc1.
What is the InChIKey of 5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole?
The InChIKey is ZXIAYRZMLMOXDP-CIGWJQLMSA-N. The full InChI is InChI=1S/C49H32N2/c1-3-15-33(16-4-1)49-50-47-32-35(28-30-48(47)51(49)36-17-5-2-6-18-36)34-27-29-45-43-25-12-11-23-41(43)39-21-8-7-19-37(39)38-20-9-10-22-40(38)42-24-13-14-26-44(42)46(45)31-34/h1-32H/b38-37-,41-39-,42-40-,45-43-,46-44-.
What are the key properties of 5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole?
5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole has a molecular weight of 648.81 g/mol, XLogP of 13.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole is sourced from PubChem (CID 130269142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).