9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile

C91H52N8O — CID 129107597

About 9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile

9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile (PubChem CID 129107597) has the molecular formula C91H52N8O and a molecular weight of 1273.47 g/mol. Its IUPAC name is 9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile
• PubChem CID: 129107597
• Molecular Formula: C91H52N8O
• Molecular Weight: 1273.47 g/mol
• Exact Mass: 1272.43
• IUPAC Name: 9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile
• SMILES: N#Cc1ccc2c3cc(-c4cccc(-c5ccc6nc7c8ccccc8nc(-c8ccccc8)c7n6c5)c4)ccc3n(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4c5nc5ccc(-c6cccc(-c7cc8ccccc8c8c7oc7ccc9ccccc9c78)c6)cn54)cc3)c2c1
• InChI: InChI=1S/C91H52N8O/c92-51-54-29-39-71-75-48-62(59-21-13-22-60(46-59)66-35-43-81-95-87-72-27-11-12-28-76(72)93-85(89(87)97(81)52-66)57-16-3-1-4-17-57)33-41-78(75)99(79(71)45-54)68-37-30-55(31-38-68)63-32-40-73-77(50-63)94-86(58-18-5-2-6-19-58)90-88(73)96-82-44-36-67(53-98(82)90)61-23-14-24-64(47-61)74-49-65-20-8-10-26-70(65)84-83-69-25-9-7-15-56(69)34-42-80(83)100-91(74)84/h1-50,52-53H
• InChIKey: WSOSLIJWSFBKQV-UHFFFAOYSA-N
• XLogP: 23.23
• TPSA: 102.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.47
LogP ≤ 5	23.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile?

The IUPAC name of 9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile (CID 129107597) is 9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile.

What is the SMILES notation for 9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile?

The canonical SMILES for 9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile is N#Cc1ccc2c3cc(-c4cccc(-c5ccc6nc7c8ccccc8nc(-c8ccccc8)c7n6c5)c4)ccc3n(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4c5nc5ccc(-c6cccc(-c7cc8ccccc8c8c7oc7ccc9ccccc9c78)c6)cn54)cc3)c2c1.

What is the InChIKey of 9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile?

The InChIKey is WSOSLIJWSFBKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H52N8O/c92-51-54-29-39-71-75-48-62(59-21-13-22-60(46-59)66-35-43-81-95-87-72-27-11-12-28-76(72)93-85(89(87)97(81)52-66)57-16-3-1-4-17-57)33-41-78(75)99(79(71)45-54)68-37-30-55(31-38-68)63-32-40-73-77(50-63)94-86(58-18-5-2-6-19-58)90-88(73)96-82-44-36-67(53-98(82)90)61-23-14-24-64(47-61)74-49-65-20-8-10-26-70(65)84-83-69-25-9-7-15-56(69)34-42-80(83)100-91(74)84/h1-50,52-53H.

What are the key properties of 9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile?

9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile has a molecular weight of 1273.47 g/mol, XLogP of 23.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[13-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-5-yl]phenyl]-6-[3-(9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-13-yl)phenyl]carbazole-2-carbonitrile is sourced from PubChem (CID 129107597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).