11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C93H64N4O2 — CID 147152639

IUPAC11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESCC1C=C(c2ccc3c4ccc(-c5cc(-c6ccc(-c7ccc8c(c7)Oc7ccccc7C87C8=C(CCC=C8)c8ccccc87)cc6)nnc5-c5ccccc5)cc4c4nc5ccccc5n4c3c2)C=CC1c1ccc2c(c1)OC1(C)CC=CC=C1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C93H64N4O2/c1-56-50-60(39-44-65(56)64-43-48-80-87(54-64)99-91(2)49-19-18-34-88(91)93(80)76-28-12-8-24-69(76)70-25-9-13-29-77(70)93)61-40-46-71-66-45-41-63(51-73(66)90-94-81-31-15-16-32-83(81)97(90)84(71)52-61)72-55-82(95-96-89(72)59-20-4-3-5-21-59)58-37-35-57(36-38-58)62-42-47-79-86(53-62)98-85-33-17-14-30-78(85)92(79)74-26-10-6-22-67(74)68-23-7-11-27-75(68)92/h3-6,8-22,24-48,50-56,65H,7,23,49H2,1-2H3
InChIKeyBUHFATSZKSELQW-UHFFFAOYSA-N
MW1269.56 g/mol
LogP22.53
Rot. Bonds6

About 11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 147152639) has the molecular formula C93H64N4O2 and a molecular weight of 1269.56 g/mol. Its IUPAC name is 11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
PubChem CID147152639
Molecular FormulaC93H64N4O2
Molecular Weight1269.56 g/mol
Exact Mass1268.50
IUPAC Name11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESCC1C=C(c2ccc3c4ccc(-c5cc(-c6ccc(-c7ccc8c(c7)Oc7ccccc7C87C8=C(CCC=C8)c8ccccc87)cc6)nnc5-c5ccccc5)cc4c4nc5ccccc5n4c3c2)C=CC1c1ccc2c(c1)OC1(C)CC=CC=C1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C93H64N4O2/c1-56-50-60(39-44-65(56)64-43-48-80-87(54-64)99-91(2)49-19-18-34-88(91)93(80)76-28-12-8-24-69(76)70-25-9-13-29-77(70)93)61-40-46-71-66-45-41-63(51-73(66)90-94-81-31-15-16-32-83(81)97(90)84(71)52-61)72-55-82(95-96-89(72)59-20-4-3-5-21-59)58-37-35-57(36-38-58)62-42-47-79-86(53-62)98-85-33-17-14-30-78(85)92(79)74-26-10-6-22-67(74)68-23-7-11-27-75(68)92/h3-6,8-22,24-48,50-56,65H,7,23,49H2,1-2H3
InChIKeyBUHFATSZKSELQW-UHFFFAOYSA-N
XLogP22.53
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001269.56
LogP ≤ 522.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The IUPAC name of 11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 147152639) is 11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is CC1C=C(c2ccc3c4ccc(-c5cc(-c6ccc(-c7ccc8c(c7)Oc7ccccc7C87C8=C(CCC=C8)c8ccccc87)cc6)nnc5-c5ccccc5)cc4c4nc5ccccc5n4c3c2)C=CC1c1ccc2c(c1)OC1(C)CC=CC=C1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The InChIKey is BUHFATSZKSELQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H64N4O2/c1-56-50-60(39-44-65(56)64-43-48-80-87(54-64)99-91(2)49-19-18-34-88(91)93(80)76-28-12-8-24-69(76)70-25-9-13-29-77(70)93)61-40-46-71-66-45-41-63(51-73(66)90-94-81-31-15-16-32-83(81)97(90)84(71)52-61)72-55-82(95-96-89(72)59-20-4-3-5-21-59)58-37-35-57(36-38-58)62-42-47-79-86(53-62)98-85-33-17-14-30-78(85)92(79)74-26-10-6-22-67(74)68-23-7-11-27-75(68)92/h3-6,8-22,24-48,50-56,65H,7,23,49H2,1-2H3.
What are the key properties of 11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 1269.56 g/mol, XLogP of 22.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(10a-methylspiro[5H-xanthene-9,9'-fluorene]-3-yl)-3-methylcyclohexa-1,5-dien-1-yl]-4-[3-phenyl-6-(4-spiro[3,4-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyridazin-4-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 147152639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).