6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C38H24N8O — CID 123140836

IUPAC6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCn1c2ccc(-c3ccnc4c3oc3c(-c5ccc6c(c5)n5c7ccccc7nc5n6C)ccnc34)cc2n2c3ccccc3nc12
InChIInChI=1S/C38H24N8O/c1-43-29-13-11-21(19-31(29)45-27-9-5-3-7-25(27)41-37(43)45)23-15-17-39-33-34-36(47-35(23)33)24(16-18-40-34)22-12-14-30-32(20-22)46-28-10-6-4-8-26(28)42-38(46)44(30)2/h3-20H,1-2H3
InChIKeyNNXLHCWIBKECEZ-UHFFFAOYSA-N
MW608.67 g/mol
LogP8.30
Rot. Bonds2

About 6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 123140836) has the molecular formula C38H24N8O and a molecular weight of 608.67 g/mol. Its IUPAC name is 6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID123140836
Molecular FormulaC38H24N8O
Molecular Weight608.67 g/mol
Exact Mass608.21
IUPAC Name6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCn1c2ccc(-c3ccnc4c3oc3c(-c5ccc6c(c5)n5c7ccccc7nc5n6C)ccnc34)cc2n2c3ccccc3nc12
InChIInChI=1S/C38H24N8O/c1-43-29-13-11-21(19-31(29)45-27-9-5-3-7-25(27)41-37(43)45)23-15-17-39-33-34-36(47-35(23)33)24(16-18-40-34)22-12-14-30-32(20-22)46-28-10-6-4-8-26(28)42-38(46)44(30)2/h3-20H,1-2H3
InChIKeyNNXLHCWIBKECEZ-UHFFFAOYSA-N
XLogP8.30
TPSA83.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Related Compounds

14-[3-(2,6-Difluoro-3-pyridinyl)phenyl]-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
CID 134169367
iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine
CID 176845230
9-[3-[Fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
CID 140952103
8-(1-Benzylbenzimidazol-2-yl)-1-(4-fluorophenyl)-[1]benzofuro[2,3-c]pyridine
CID 156667899
6-(1-Dibenzofuran-4-ylbenzimidazol-2-yl)-3-fluoro-9-methyl-[1]benzofuro[3,2-b]pyridine
CID 156669142
4-[3-(3-Carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57703138
Iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole;8-[2-[5-[3-[5-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-3-yl]phenyl]pyrido[3,2-b]indol-8-yl]dibenzofuran-4-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58059020
10-[9-[8-[3,6-Bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 58099588
6-[9-[8-[3,6-Bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58099626
9-[8-[3-(8-Carbazol-9-yldibenzofuran-2-yl)-5-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
CID 58099636
12,21-Dioxa-15,18-diazanonacyclo[16.13.1.02,14.05,13.06,11.015,32.019,31.020,28.022,27]dotriaconta-1(32),2(14),3,5(13),6,8,10,16,19(31),20(28),22,24,26,29-tetradecaene
CID 58898809
9-(8-Carbazol-9-yldibenzofuran-3-yl)-3-[4-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]hexan-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
CID 58947321

Frequently Asked Questions

What is the IUPAC name of 6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 123140836) is 6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is Cn1c2ccc(-c3ccnc4c3oc3c(-c5ccc6c(c5)n5c7ccccc7nc5n6C)ccnc34)cc2n2c3ccccc3nc12.
What is the InChIKey of 6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is NNXLHCWIBKECEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N8O/c1-43-29-13-11-21(19-31(29)45-27-9-5-3-7-25(27)41-37(43)45)23-15-17-39-33-34-36(47-35(23)33)24(16-18-40-34)22-12-14-30-32(20-22)46-28-10-6-4-8-26(28)42-38(46)44(30)2/h3-20H,1-2H3.
What are the key properties of 6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 608.67 g/mol, XLogP of 8.30, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-bis(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 123140836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).