12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

C35H21N3S — CID 118503148

IUPAC12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
SMILESc1ccc(-n2c(-n3c4ccc5ccccc5c4c4ccc5c6ccccc6sc5c43)nc3ccccc32)cc1
InChIInChI=1S/C35H21N3S/c1-2-11-23(12-3-1)37-29-16-8-7-15-28(29)36-35(37)38-30-21-18-22-10-4-5-13-24(22)32(30)27-20-19-26-25-14-6-9-17-31(25)39-34(26)33(27)38/h1-21H
InChIKeyRRDNRIDXCBAWDF-UHFFFAOYSA-N
MW515.64 g/mol
LogP9.64
Rot. Bonds2

About 12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (PubChem CID 118503148) has the molecular formula C35H21N3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
PubChem CID118503148
Molecular FormulaC35H21N3S
Molecular Weight515.64 g/mol
Exact Mass515.15
IUPAC Name12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
SMILESc1ccc(-n2c(-n3c4ccc5ccccc5c4c4ccc5c6ccccc6sc5c43)nc3ccccc32)cc1
InChIInChI=1S/C35H21N3S/c1-2-11-23(12-3-1)37-29-16-8-7-15-28(29)36-35(37)38-30-21-18-22-10-4-5-13-24(22)32(30)27-20-19-26-25-14-6-9-17-31(25)39-34(26)33(27)38/h1-21H
InChIKeyRRDNRIDXCBAWDF-UHFFFAOYSA-N
XLogP9.64
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene with MolForge

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Related Compounds

12-dibenzothiophen-2-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 118488623
dibenzothiophene;ethane;tris(2-methyl-1-phenylbenzimidazole);phenanthrene
CID 157228707
5-phenyl-27-(4-phenylquinazolin-2-yl)-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
CID 118602345
12-phenyl-5-(1-phenylbenzimidazol-2-yl)indolo[3,2-c]carbazole
CID 118501967
18-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-18,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),19-decaene
CID 90267687
27-(4-phenylquinazolin-2-yl)-3,5-dithia-27-azaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.018,23]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
CID 118602324
1-[4-(10-naphtho[1,2-b][1]benzothiol-8-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 118503706
9-dibenzothiophen-2-yl-7-[4-[1-(3-phenylphenyl)benzimidazol-2-yl]phenyl]benzo[c]carbazole
CID 163417517
26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene
CID 140956761
12-[4-(3-dibenzothiophen-2-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(3-dibenzothiophen-4-ylquinoxalin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 158618141
9-dibenzothiophen-4-yl-7-[3-(2,3-diphenylquinoxalin-5-yl)phenyl]benzo[c]carbazole
CID 154952634
8-(3-dibenzothiophen-4-ylphenyl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 145419218

Frequently Asked Questions

What is the IUPAC name of 12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The IUPAC name of 12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (CID 118503148) is 12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The canonical SMILES for 12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is c1ccc(-n2c(-n3c4ccc5ccccc5c4c4ccc5c6ccccc6sc5c43)nc3ccccc32)cc1.
What is the InChIKey of 12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
The InChIKey is RRDNRIDXCBAWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3S/c1-2-11-23(12-3-1)37-29-16-8-7-15-28(29)36-35(37)38-30-21-18-22-10-4-5-13-24(22)32(30)27-20-19-26-25-14-6-9-17-31(25)39-34(26)33(27)38/h1-21H.
What are the key properties of 12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?
12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene has a molecular weight of 515.64 g/mol, XLogP of 9.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-phenylbenzimidazol-2-yl)-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 118503148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).