7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene

C88H52N14S — CID 88985959

IUPAC7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene
SMILESCc1c(C)c(-c2ccccc2)c2c(sc3c2c(-c2ccccc2)cc2c4cc(-c5cccc(-c6cccc(-n7c8ccncc8c8cnccc87)n6)n5)cc5c6ncccc6n(c45)c23)c1-n1c2ccc(-c3cccc(-c4cccc(-n5c6ccncc6c6cnccc65)n4)n3)cc2c2ncccc21
InChIInChI=1S/C88H52N14S/c1-49-50(2)84(101-70-30-29-53(41-58(70)82-75(101)25-13-35-93-82)64-19-9-21-66(95-64)68-23-11-27-77(97-68)99-71-31-37-89-45-60(71)61-46-90-38-32-72(61)99)88-81(79(49)52-17-7-4-8-18-52)80-55(51-15-5-3-6-16-51)44-57-56-42-54(43-59-83-76(26-14-36-94-83)102(85(56)59)86(57)87(80)103-88)65-20-10-22-67(96-65)69-24-12-28-78(98-69)100-73-33-39-91-47-62(73)63-48-92-40-34-74(63)100/h3-48H,1-2H3
InChIKeyFPQQNAUFYSHZDT-UHFFFAOYSA-N
MW1337.55 g/mol
LogP21.06
Rot. Bonds9

About 7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene

7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene (PubChem CID 88985959) has the molecular formula C88H52N14S and a molecular weight of 1337.55 g/mol. Its IUPAC name is 7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene.

Molecular Properties

Compound Name7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene
PubChem CID88985959
Molecular FormulaC88H52N14S
Molecular Weight1337.55 g/mol
Exact Mass1336.42
IUPAC Name7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene
SMILESCc1c(C)c(-c2ccccc2)c2c(sc3c2c(-c2ccccc2)cc2c4cc(-c5cccc(-c6cccc(-n7c8ccncc8c8cnccc87)n6)n5)cc5c6ncccc6n(c45)c23)c1-n1c2ccc(-c3cccc(-c4cccc(-n5c6ccncc6c6cnccc65)n4)n3)cc2c2ncccc21
InChIInChI=1S/C88H52N14S/c1-49-50(2)84(101-70-30-29-53(41-58(70)82-75(101)25-13-35-93-82)64-19-9-21-66(95-64)68-23-11-27-77(97-68)99-71-31-37-89-45-60(71)61-46-90-38-32-72(61)99)88-81(79(49)52-17-7-4-8-18-52)80-55(51-15-5-3-6-16-51)44-57-56-42-54(43-59-83-76(26-14-36-94-83)102(85(56)59)86(57)87(80)103-88)65-20-10-22-67(96-65)69-24-12-28-78(98-69)100-73-33-39-91-47-62(73)63-48-92-40-34-74(63)100/h3-48H,1-2H3
InChIKeyFPQQNAUFYSHZDT-UHFFFAOYSA-N
XLogP21.06
TPSA148.10 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.55
LogP ≤ 521.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene?
The IUPAC name of 7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene (CID 88985959) is 7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene.
What is the SMILES notation for 7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene?
The canonical SMILES for 7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene is Cc1c(C)c(-c2ccccc2)c2c(sc3c2c(-c2ccccc2)cc2c4cc(-c5cccc(-c6cccc(-n7c8ccncc8c8cnccc87)n6)n5)cc5c6ncccc6n(c45)c23)c1-n1c2ccc(-c3cccc(-c4cccc(-n5c6ccncc6c6cnccc65)n4)n3)cc2c2ncccc21.
What is the InChIKey of 7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene?
The InChIKey is FPQQNAUFYSHZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H52N14S/c1-49-50(2)84(101-70-30-29-53(41-58(70)82-75(101)25-13-35-93-82)64-19-9-21-66(95-64)68-23-11-27-77(97-68)99-71-31-37-89-45-60(71)61-46-90-38-32-72(61)99)88-81(79(49)52-17-7-4-8-18-52)80-55(51-15-5-3-6-16-51)44-57-56-42-54(43-59-83-76(26-14-36-94-83)102(85(56)59)86(57)87(80)103-88)65-20-10-22-67(96-65)69-24-12-28-78(98-69)100-73-33-39-91-47-62(73)63-48-92-40-34-74(63)100/h3-48H,1-2H3.
What are the key properties of 7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene?
7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene has a molecular weight of 1337.55 g/mol, XLogP of 21.06, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-9,12-diphenyl-17-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]-6-[8-[6-[6-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-2-pyridinyl]-2-pyridinyl]pyrido[3,2-b]indol-5-yl]-4-thia-1,21-diazaheptacyclo[13.10.1.02,14.03,11.05,10.019,26.020,25]hexacosa-2,5,7,9,11,13,15(26),16,18,20(25),21,23-dodecaene is sourced from PubChem (CID 88985959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).