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

C45H28N4S — CID 90267687

IUPAC18-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
SMILESc1ccc(-n2ccc3c2ccc2c4ccc5c6ccccc6sc5c4n(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c23)cc1
InChIInChI=1S/C45H28N4S/c1-3-11-30(12-4-1)47-28-27-37-39(47)26-25-34-35-23-24-36-33-15-7-10-18-41(33)50-44(36)43(35)49(42(34)37)32-21-19-29(20-22-32)45-46-38-16-8-9-17-40(38)48(45)31-13-5-2-6-14-31/h1-28H
InChIKeyVRXWRZPHBHASDT-UHFFFAOYSA-N
MW656.81 g/mol
LogP12.10
Rot. Bonds4

About 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

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 (PubChem CID 90267687) has the molecular formula C45H28N4S and a molecular weight of 656.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-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
PubChem CID90267687
Molecular FormulaC45H28N4S
Molecular Weight656.81 g/mol
Exact Mass656.20
IUPAC Name18-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
SMILESc1ccc(-n2ccc3c2ccc2c4ccc5c6ccccc6sc5c4n(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c23)cc1
InChIInChI=1S/C45H28N4S/c1-3-11-30(12-4-1)47-28-27-37-39(47)26-25-34-35-23-24-36-33-15-7-10-18-41(33)50-44(36)43(35)49(42(34)37)32-21-19-29(20-22-32)45-46-38-16-8-9-17-40(38)48(45)31-13-5-2-6-14-31/h1-28H
InChIKeyVRXWRZPHBHASDT-UHFFFAOYSA-N
XLogP12.10
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

19-phenyl-23-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9-thia-19,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,20]tricosa-1(13),2(10),3,5,7,11,14(22),15,17,20-decaene
CID 90267532
23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene
CID 90267628
1-[4-(10-naphtho[1,2-b][1]benzothiol-8-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 118503706
10-(4-dibenzothiophen-4-ylphenyl)-3-(3,5-diphenylphenyl)pyrrolo[3,2-a]carbazole
CID 118315528
11-phenyl-12-[4-(2-phenylbenzimidazol-1-yl)phenyl]indolo[2,3-a]carbazole
CID 90324561
3-phenyl-10-(4-quinazolin-2-ylphenyl)pyrrolo[3,2-a]carbazole
CID 90062451
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
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
9-[4-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 58470934
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159273511
18-phenyl-23-(9-phenylcarbazol-3-yl)-9-thia-18,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.017,21]tricosa-1(13),2(10),3,5,7,11,14(22),15,17(21),19-decaene
CID 90267618

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2ccc3c2ccc2c4ccc5c6ccccc6sc5c4n(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c23)cc1.
What is the InChIKey of 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?
The InChIKey is VRXWRZPHBHASDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S/c1-3-11-30(12-4-1)47-28-27-37-39(47)26-25-34-35-23-24-36-33-15-7-10-18-41(33)50-44(36)43(35)49(42(34)37)32-21-19-29(20-22-32)45-46-38-16-8-9-17-40(38)48(45)31-13-5-2-6-14-31/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 656.81 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90267687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).