4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile

C99H60N6O2S — CID 175631286

IUPAC4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4c5c(c6ccccc6n5-c5ccc(N6c7ccccc7C7(c8ccccc8-c8ccccc87)c7ccccc76)cc5)c5c(c6ccccc6n5-c5ccc(N6c7ccccc7C7(c8ccccc8-c8ccccc87)c7ccccc76)cc5)c43)cc2)cc1
InChIInChI=1S/C99H60N6O2S/c100-61-62-45-57-68(58-46-62)108(106,107)69-59-55-67(56-60-69)105-87-40-18-7-29-76(87)94-96-92(74-27-5-16-38-85(74)103(96)65-51-47-63(48-52-65)101-88-41-19-12-34-81(88)98(82-35-13-20-42-89(82)101)77-30-8-1-23-70(77)71-24-2-9-31-78(71)98)95-93(97(94)105)75-28-6-17-39-86(75)104(95)66-53-49-64(50-54-66)102-90-43-21-14-36-83(90)99(84-37-15-22-44-91(84)102)79-32-10-3-25-72(79)73-26-4-11-33-80(73)99/h1-60H
InChIKeyXSAAKHKKJYHXTG-UHFFFAOYSA-N
MW1397.68 g/mol
LogP23.97
Rot. Bonds7

About 4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile

4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile (PubChem CID 175631286) has the molecular formula C99H60N6O2S and a molecular weight of 1397.68 g/mol. Its IUPAC name is 4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile
PubChem CID175631286
Molecular FormulaC99H60N6O2S
Molecular Weight1397.68 g/mol
Exact Mass1396.45
IUPAC Name4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4c5c(c6ccccc6n5-c5ccc(N6c7ccccc7C7(c8ccccc8-c8ccccc87)c7ccccc76)cc5)c5c(c6ccccc6n5-c5ccc(N6c7ccccc7C7(c8ccccc8-c8ccccc87)c7ccccc76)cc5)c43)cc2)cc1
InChIInChI=1S/C99H60N6O2S/c100-61-62-45-57-68(58-46-62)108(106,107)69-59-55-67(56-60-69)105-87-40-18-7-29-76(87)94-96-92(74-27-5-16-38-85(74)103(96)65-51-47-63(48-52-65)101-88-41-19-12-34-81(88)98(82-35-13-20-42-89(82)101)77-30-8-1-23-70(77)71-24-2-9-31-78(71)98)95-93(97(94)105)75-28-6-17-39-86(75)104(95)66-53-49-64(50-54-66)102-90-43-21-14-36-83(90)99(84-37-15-22-44-91(84)102)79-32-10-3-25-72(79)73-26-4-11-33-80(73)99/h1-60H
InChIKeyXSAAKHKKJYHXTG-UHFFFAOYSA-N
XLogP23.97
TPSA79.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001397.68
LogP ≤ 523.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile with MolForge

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Related Compounds

4-[4-(12,18-diphenyl-12,15,18-triazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
CID 171844858
4-[4-(19-phenyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-3-yl)phenyl]sulfonylbenzonitrile
CID 171845140
5-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)phenyl]sulfonylbenzene-1,3-dicarbonitrile
CID 171844606
4-[4-(9-phenyl-9,11,12,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-20-yl)phenyl]sulfonylbenzonitrile
CID 171845016
4-[4-(11,24-diphenyl-11,15,24-triazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
CID 175631748
2-[4-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)phenyl]sulfonylbenzonitrile
CID 175632135
4-[4-(18,27-dipyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12(17),13,19,21,23,25-undecaen-9-yl)phenyl]sulfonylbenzonitrile
CID 171844906
4-[4-(14,22-diphenyl-1,8,14,22-tetrazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)phenyl]sulfonylbenzonitrile
CID 175631840
4-[4-(20-phenyl-2,10,12,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-10-yl)phenyl]sulfonylbenzonitrile
CID 175631557
4-(9,9-diphenylacridin-10-yl)benzonitrile
CID 59470082
4-(10-phenylspiro[acridine-9,9'-fluorene]-1'-yl)benzonitrile
CID 140910428
4-[4-(12-phenyl-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaen-15-yl)phenyl]sulfonylbenzonitrile
CID 171844922

Frequently Asked Questions

What is the IUPAC name of 4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile (CID 175631286) is 4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(-n3c4ccccc4c4c5c(c6ccccc6n5-c5ccc(N6c7ccccc7C7(c8ccccc8-c8ccccc87)c7ccccc76)cc5)c5c(c6ccccc6n5-c5ccc(N6c7ccccc7C7(c8ccccc8-c8ccccc87)c7ccccc76)cc5)c43)cc2)cc1.
What is the InChIKey of 4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile?
The InChIKey is XSAAKHKKJYHXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H60N6O2S/c100-61-62-45-57-68(58-46-62)108(106,107)69-59-55-67(56-60-69)105-87-40-18-7-29-76(87)94-96-92(74-27-5-16-38-85(74)103(96)65-51-47-63(48-52-65)101-88-41-19-12-34-81(88)98(82-35-13-20-42-89(82)101)77-30-8-1-23-70(77)71-24-2-9-31-78(71)98)95-93(97(94)105)75-28-6-17-39-86(75)104(95)66-53-49-64(50-54-66)102-90-43-21-14-36-83(90)99(84-37-15-22-44-91(84)102)79-32-10-3-25-72(79)73-26-4-11-33-80(73)99/h1-60H.
What are the key properties of 4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile?
4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile has a molecular weight of 1397.68 g/mol, XLogP of 23.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[18,27-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 175631286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).