1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine

C48H29N5S — CID 155102769

IUPAC1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-n2c3ccccc3n3c4ccc5c6ccccc6n(-c6ccccc6-c6ccccc6-c6nccc7c6sc6ccccc67)c5c4nc23)cc1
InChIInChI=1S/C48H29N5S/c1-2-14-30(15-3-1)51-40-23-11-12-24-41(40)53-42-27-26-36-33-18-7-10-22-39(33)52(46(36)45(42)50-48(51)53)38-21-9-6-17-32(38)31-16-4-5-20-35(31)44-47-37(28-29-49-44)34-19-8-13-25-43(34)54-47/h1-29H
InChIKeyOCOKVQUWJHIJEV-UHFFFAOYSA-N
MW707.86 g/mol
LogP12.63
Rot. Bonds4

About 1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine

1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 155102769) has the molecular formula C48H29N5S and a molecular weight of 707.86 g/mol. Its IUPAC name is 1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID155102769
Molecular FormulaC48H29N5S
Molecular Weight707.86 g/mol
Exact Mass707.21
IUPAC Name1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-n2c3ccccc3n3c4ccc5c6ccccc6n(-c6ccccc6-c6ccccc6-c6nccc7c6sc6ccccc67)c5c4nc23)cc1
InChIInChI=1S/C48H29N5S/c1-2-14-30(15-3-1)51-40-23-11-12-24-41(40)53-42-27-26-36-33-18-7-10-22-39(33)52(46(36)45(42)50-48(51)53)38-21-9-6-17-32(38)31-16-4-5-20-35(31)44-47-37(28-29-49-44)34-19-8-13-25-43(34)54-47/h1-29H
InChIKeyOCOKVQUWJHIJEV-UHFFFAOYSA-N
XLogP12.63
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine with MolForge

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Related Compounds

1-[2-[2-(14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 155103648
3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 159140645
4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155082160
1-[2-(2-carbazol-9-ylphenyl)-3-pyridinyl]-[1]benzothiolo[2,3-c]pyridine
CID 155101082
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-diphenylsilane
CID 153496502
1-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)benzimidazolo[1,2-a]benzimidazol-5-yl]-[1]benzothiolo[2,3-c]pyridine;1-[1-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine;1-[1-([1]benzothiolo[2,3-c]pyridin-1-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine;1-(4-carbazol-9-ylbenzimidazolo[1,2-a]benzimidazol-5-yl)-[1]benzothiolo[2,3-c]pyridine;1-(1-carbazol-9-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
CID 159128386
1-dibenzothiophen-3-yl-9-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]carbazole
CID 166037126
6-methyl-3,21-diphenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,15,17,19,22-decaene
CID 167188174
3,21-bis(3-methylphenyl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene
CID 156574320
10-[3-(3-carbazol-9-ylcarbazol-9-yl)tetraphenylen-2-yl]-8-thia-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 168811229
3-dibenzothiophen-4-yl-24-phenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 122524205
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine (CID 155102769) is 1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine is c1ccc(-n2c3ccccc3n3c4ccc5c6ccccc6n(-c6ccccc6-c6ccccc6-c6nccc7c6sc6ccccc67)c5c4nc23)cc1.
What is the InChIKey of 1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is OCOKVQUWJHIJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N5S/c1-2-14-30(15-3-1)51-40-23-11-12-24-41(40)53-42-27-26-36-33-18-7-10-22-39(33)52(46(36)45(42)50-48(51)53)38-21-9-6-17-32(38)31-16-4-5-20-35(31)44-47-37(28-29-49-44)34-19-8-13-25-43(34)54-47/h1-29H.
What are the key properties of 1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine?
1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 707.86 g/mol, XLogP of 12.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(21-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 155102769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).