CID 160598394

C164H96N8O6S2 — CID 160598394

IUPAC—
SMILESc1ccc(N2c3ccccc3C3(c4ccccc42)c2cc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)oc2C2(c4ccccc4N(c4ccccc4)c4ccccc42)c2cc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)oc23)cc1.c1ccc(N2c3ccccc3C3(c4ccccc42)c2cc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)oc2C2(c4ccccc4N(c4ccccc4)c4ccccc42)c2cc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)oc23)cc1
InChIInChI=1S/C82H48N4O4.C82H48N4O2S2/c1-3-23-49(24-4-1)83-63-37-17-11-31-55(63)81(56-32-12-18-38-64(56)83)59-47-73(85-61-35-15-7-27-51(61)75-67(85)43-45-71-77(75)53-29-9-21-41-69(53)87-71)90-80(59)82(57-33-13-19-39-65(57)84(50-25-5-2-6-26-50)66-40-20-14-34-58(66)82)60-48-74(89-79(60)81)86-62-36-16-8-28-52(62)76-68(86)44-46-72-78(76)54-30-10-22-42-70(54)88-72;1-3-23-49(24-4-1)83-63-37-17-11-31-55(63)81(56-32-12-18-38-64(56)83)59-47-73(85-61-35-15-7-27-51(61)75-67(85)43-45-71-77(75)53-29-9-21-41-69(53)89-71)88-80(59)82(57-33-13-19-39-65(57)84(50-25-5-2-6-26-50)66-40-20-14-34-58(66)82)60-48-74(87-79(60)81)86-62-36-16-8-28-52(62)76-68(86)44-46-72-78(76)54-30-10-22-42-70(54)90-72/h2*1-48H
InChIKeyRDYFQXRVDJWEQQ-UHFFFAOYSA-N
MW2338.76 g/mol
LogP43.96
Rot. Bonds8

About CID 160598394

CID 160598394 (PubChem CID 160598394) has the molecular formula C164H96N8O6S2 and a molecular weight of 2338.76 g/mol.

Molecular Properties

Compound NameCID 160598394
PubChem CID160598394
Molecular FormulaC164H96N8O6S2
Molecular Weight2338.76 g/mol
Exact Mass2336.69
IUPAC Name—
SMILESc1ccc(N2c3ccccc3C3(c4ccccc42)c2cc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)oc2C2(c4ccccc4N(c4ccccc4)c4ccccc42)c2cc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)oc23)cc1.c1ccc(N2c3ccccc3C3(c4ccccc42)c2cc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)oc2C2(c4ccccc4N(c4ccccc4)c4ccccc42)c2cc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)oc23)cc1
InChIInChI=1S/C82H48N4O4.C82H48N4O2S2/c1-3-23-49(24-4-1)83-63-37-17-11-31-55(63)81(56-32-12-18-38-64(56)83)59-47-73(85-61-35-15-7-27-51(61)75-67(85)43-45-71-77(75)53-29-9-21-41-69(53)87-71)90-80(59)82(57-33-13-19-39-65(57)84(50-25-5-2-6-26-50)66-40-20-14-34-58(66)82)60-48-74(89-79(60)81)86-62-36-16-8-28-52(62)76-68(86)44-46-72-78(76)54-30-10-22-42-70(54)88-72;1-3-23-49(24-4-1)83-63-37-17-11-31-55(63)81(56-32-12-18-38-64(56)83)59-47-73(85-61-35-15-7-27-51(61)75-67(85)43-45-71-77(75)53-29-9-21-41-69(53)89-71)88-80(59)82(57-33-13-19-39-65(57)84(50-25-5-2-6-26-50)66-40-20-14-34-58(66)82)60-48-74(87-79(60)81)86-62-36-16-8-28-52(62)76-68(86)44-46-72-78(76)54-30-10-22-42-70(54)90-72/h2*1-48H
InChIKeyRDYFQXRVDJWEQQ-UHFFFAOYSA-N
XLogP43.96
TPSA111.52 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002338.76
LogP ≤ 543.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

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CID 155427831
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2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole
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23,27-dioxa-38-thia-17,33-diaza-1,5-diborapentadecacyclo[26.23.1.15,18.16,10.133,47.02,26.04,24.011,16.032,52.034,46.037,45.039,44.017,55.022,54.051,53]pentapentaconta-2(26),3,6(55),7,9,11,13,15,18(54),19,21,24,28,30,32(52),34(46),35,37(45),39,41,43,47,49,51(53)-tetracosaene;38,38-diphenyl-23,27-dioxa-17,33-diaza-1,5-diborapentadecacyclo[26.23.1.15,18.16,10.133,47.02,26.04,24.011,16.032,52.034,46.037,45.039,44.017,55.022,54.051,53]pentapentaconta-2(26),3,6(55),7,9,11,13,15,18(54),19,21,24,28,30,32(52),34(46),35,37(45),39,41,43,47,49,51(53)-tetracosaene;38-phenyl-23,27-dioxa-17,33,38-triaza-1,5-diborapentadecacyclo[26.23.1.15,18.16,10.133,47.02,26.04,24.011,16.032,52.034,46.037,45.039,44.017,55.022,54.051,53]pentapentaconta-2(26),3,6(55),7,9,11,13,15,18(54),19,21,24,28,30,32(52),34(46),35,37(45),39,41,43,47,49,51(53)-tetracosaene;23,27,38-trioxa-17,33-diaza-1,5-diborapentadecacyclo[26.23.1.15,18.16,10.133,47.02,26.04,24.011,16.032,52.034,46.037,45.039,44.017,55.022,54.051,53]pentapentaconta-2(26),3,6(55),7,9,11,13,15,18(54),19,21,24,28,30,32(52),34(46),35,37(45),39,41,43,47,49,51(53)-tetracosaene
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[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-diphenyl-(9-phenylcarbazol-4-yl)silane;diphenyl-(9-phenylcarbazol-4-yl)-[3-(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-nonaen-9-yl)phenyl]silane;diphenyl-(9-phenylcarbazol-4-yl)-[3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]silane;[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-diphenyl-(9-phenylcarbazol-4-yl)silane
CID 157073661
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Frequently Asked Questions

What is the IUPAC name of CID 160598394?
The IUPAC name of CID 160598394 (CID 160598394) is not available.
What is the SMILES notation for CID 160598394?
The canonical SMILES for CID 160598394 is c1ccc(N2c3ccccc3C3(c4ccccc42)c2cc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)oc2C2(c4ccccc4N(c4ccccc4)c4ccccc42)c2cc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)oc23)cc1.c1ccc(N2c3ccccc3C3(c4ccccc42)c2cc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)oc2C2(c4ccccc4N(c4ccccc4)c4ccccc42)c2cc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)oc23)cc1.
What is the InChIKey of CID 160598394?
The InChIKey is RDYFQXRVDJWEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H48N4O4.C82H48N4O2S2/c1-3-23-49(24-4-1)83-63-37-17-11-31-55(63)81(56-32-12-18-38-64(56)83)59-47-73(85-61-35-15-7-27-51(61)75-67(85)43-45-71-77(75)53-29-9-21-41-69(53)87-71)90-80(59)82(57-33-13-19-39-65(57)84(50-25-5-2-6-26-50)66-40-20-14-34-58(66)82)60-48-74(89-79(60)81)86-62-36-16-8-28-52(62)76-68(86)44-46-72-78(76)54-30-10-22-42-70(54)88-72;1-3-23-49(24-4-1)83-63-37-17-11-31-55(63)81(56-32-12-18-38-64(56)83)59-47-73(85-61-35-15-7-27-51(61)75-67(85)43-45-71-77(75)53-29-9-21-41-69(53)89-71)88-80(59)82(57-33-13-19-39-65(57)84(50-25-5-2-6-26-50)66-40-20-14-34-58(66)82)60-48-74(87-79(60)81)86-62-36-16-8-28-52(62)76-68(86)44-46-72-78(76)54-30-10-22-42-70(54)90-72/h2*1-48H.
What are the key properties of CID 160598394?
CID 160598394 has a molecular weight of 2338.76 g/mol, XLogP of 43.96, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160598394 is sourced from PubChem (CID 160598394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).