16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C91H54N6O2 — CID 134602133

IUPAC16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESCc1nc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c2cccc3c2c1-c1ccc(-c2ccc4c(c2)c2cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc2n4-c2ncc4c5c(cccc25)Oc2ccccc2-4)cc1O3
InChIInChI=1S/C91H54N6O2/c1-53-87-66-40-34-59(51-86(66)99-85-33-17-27-68(89(85)87)91(93-53)97-77-30-14-10-24-64(77)71-48-56(37-43-80(71)97)54-35-41-78-69(46-54)62-22-8-12-28-75(62)94(78)60-18-4-2-5-19-60)58-39-45-82-73(50-58)72-49-57(55-36-42-79-70(47-55)63-23-9-13-29-76(63)95(79)61-20-6-3-7-21-61)38-44-81(72)96(82)90-67-26-16-32-84-88(67)74(52-92-90)65-25-11-15-31-83(65)98-84/h2-52H,1H3
InChIKeyWABVGDVIAHMQKS-UHFFFAOYSA-N
MW1263.47 g/mol
LogP24.03
Rot. Bonds7

About 16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 134602133) has the molecular formula C91H54N6O2 and a molecular weight of 1263.47 g/mol. Its IUPAC name is 16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID134602133
Molecular FormulaC91H54N6O2
Molecular Weight1263.47 g/mol
Exact Mass1262.43
IUPAC Name16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESCc1nc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c2cccc3c2c1-c1ccc(-c2ccc4c(c2)c2cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc2n4-c2ncc4c5c(cccc25)Oc2ccccc2-4)cc1O3
InChIInChI=1S/C91H54N6O2/c1-53-87-66-40-34-59(51-86(66)99-85-33-17-27-68(89(85)87)91(93-53)97-77-30-14-10-24-64(77)71-48-56(37-43-80(71)97)54-35-41-78-69(46-54)62-22-8-12-28-75(62)94(78)60-18-4-2-5-19-60)58-39-45-82-73(50-58)72-49-57(55-36-42-79-70(47-55)63-23-9-13-29-76(63)95(79)61-20-6-3-7-21-61)38-44-81(72)96(82)90-67-26-16-32-84-88(67)74(52-92-90)65-25-11-15-31-83(65)98-84/h2-52H,1H3
InChIKeyWABVGDVIAHMQKS-UHFFFAOYSA-N
XLogP24.03
TPSA63.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001263.47
LogP ≤ 524.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 134602133) is 16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is Cc1nc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c2cccc3c2c1-c1ccc(-c2ccc4c(c2)c2cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc2n4-c2ncc4c5c(cccc25)Oc2ccccc2-4)cc1O3.
What is the InChIKey of 16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is WABVGDVIAHMQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H54N6O2/c1-53-87-66-40-34-59(51-86(66)99-85-33-17-27-68(89(85)87)91(93-53)97-77-30-14-10-24-64(77)71-48-56(37-43-80(71)97)54-35-41-78-69(46-54)62-22-8-12-28-75(62)94(78)60-18-4-2-5-19-60)58-39-45-82-73(50-58)72-49-57(55-36-42-79-70(47-55)63-23-9-13-29-76(63)95(79)61-20-6-3-7-21-61)38-44-81(72)96(82)90-67-26-16-32-84-88(67)74(52-92-90)65-25-11-15-31-83(65)98-84/h2-52H,1H3.
What are the key properties of 16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 1263.47 g/mol, XLogP of 24.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-5-[9-(8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-14-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 134602133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).