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

C48H29N5S — CID 155103648

IUPAC1-[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
SMILESc1ccc(-n2c3ccc4c(c5ccccc5n4-c4ccccc4-c4ccccc4-c4nccc5c4sc4ccccc45)c3n3c4ccccc4nc23)cc1
InChIInChI=1S/C48H29N5S/c1-2-14-30(15-3-1)51-42-27-26-41-44(46(42)53-40-24-12-9-21-37(40)50-48(51)53)36-20-7-11-23-39(36)52(41)38-22-10-6-17-32(38)31-16-4-5-19-34(31)45-47-35(28-29-49-45)33-18-8-13-25-43(33)54-47/h1-29H
InChIKeyBOPIGCOUVKCJRS-UHFFFAOYSA-N
MW707.86 g/mol
LogP12.63
Rot. Bonds4

About 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

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 (PubChem CID 155103648) has the molecular formula C48H29N5S and a molecular weight of 707.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155103648
Molecular FormulaC48H29N5S
Molecular Weight707.86 g/mol
Exact Mass707.21
IUPAC Name1-[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
SMILESc1ccc(-n2c3ccc4c(c5ccccc5n4-c4ccccc4-c4ccccc4-c4nccc5c4sc4ccccc45)c3n3c4ccccc4nc23)cc1
InChIInChI=1S/C48H29N5S/c1-2-14-30(15-3-1)51-42-27-26-41-44(46(42)53-40-24-12-9-21-37(40)50-48(51)53)36-20-7-11-23-39(36)52(41)38-22-10-6-17-32(38)31-16-4-5-19-34(31)45-47-35(28-29-49-45)33-18-8-13-25-43(33)54-47/h1-29H
InChIKeyBOPIGCOUVKCJRS-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-(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 with MolForge

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Related Compounds

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
[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-[2-(2-carbazol-9-ylphenyl)-3-pyridinyl]-[1]benzothiolo[2,3-c]pyridine
CID 155101082
9-(4-dibenzothiophen-4-ylquinazolin-2-yl)-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672629
13-phenyl-28-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13-phenyl-34-thia-2,9,13-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene;21-phenyl-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene
CID 157079456
4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 129300380
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
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
9-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580043
9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122464
28-phenyl-20-thia-2,9,28-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,27(35),29,31,33-hexadecaene
CID 140956783

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccc4c(c5ccccc5n4-c4ccccc4-c4ccccc4-c4nccc5c4sc4ccccc45)c3n3c4ccccc4nc23)cc1.
What is the InChIKey of 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?
The InChIKey is BOPIGCOUVKCJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N5S/c1-2-14-30(15-3-1)51-42-27-26-41-44(46(42)53-40-24-12-9-21-37(40)50-48(51)53)36-20-7-11-23-39(36)52(41)38-22-10-6-17-32(38)31-16-4-5-19-34(31)45-47-35(28-29-49-45)33-18-8-13-25-43(33)54-47/h1-29H.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 155103648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).