10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene

C71H44N2O — CID 163423703

IUPAC10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene
SMILESC1=CCCC(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)c2oc3ccccc3c2n4-c2cccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)c2)=C1
InChIInChI=1S/C71H44N2O/c1-3-21-44(22-4-1)70(45-23-5-2-6-24-45)56-32-13-9-28-49(56)54-42-63-55(41-61(54)70)69-68(52-31-12-18-37-64(52)74-69)73(63)46-25-19-20-43(40-46)67-53-38-39-60-66(65(53)51-30-11-17-36-62(51)72-67)50-29-10-16-35-59(50)71(60)57-33-14-7-26-47(57)48-27-8-15-34-58(48)71/h1-5,7-23,25-42H,6,24H2
InChIKeyAKQXMYPTLVUVDD-UHFFFAOYSA-N
MW941.15 g/mol
LogP17.83
Rot. Bonds4

About 10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene

10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene (PubChem CID 163423703) has the molecular formula C71H44N2O and a molecular weight of 941.15 g/mol. Its IUPAC name is 10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene.

Molecular Properties

Compound Name10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene
PubChem CID163423703
Molecular FormulaC71H44N2O
Molecular Weight941.15 g/mol
Exact Mass940.35
IUPAC Name10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene
SMILESC1=CCCC(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)c2oc3ccccc3c2n4-c2cccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)c2)=C1
InChIInChI=1S/C71H44N2O/c1-3-21-44(22-4-1)70(45-23-5-2-6-24-45)56-32-13-9-28-49(56)54-42-63-55(41-61(54)70)69-68(52-31-12-18-37-64(52)74-69)73(63)46-25-19-20-43(40-46)67-53-38-39-60-66(65(53)51-30-11-17-36-62(51)72-67)50-29-10-16-35-59(50)71(60)57-33-14-7-26-47(57)48-27-8-15-34-58(48)71/h1-5,7-23,25-42H,6,24H2
InChIKeyAKQXMYPTLVUVDD-UHFFFAOYSA-N
XLogP17.83
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.15
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene with MolForge

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Related Compounds

9,9-diphenyl-14-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129124126
14-[3-[4-[2-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene];trimethyl-[4-[2-[9-(4-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)carbazol-2-yl]carbazol-9-yl]phenyl]silane
CID 159228150
14-cyclohexa-1,3-dien-1-yl-14-cyclohexa-1,5-dien-1-yl-3-(3-dibenzofuran-4-ylphenyl)-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
CID 129305352
23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,10-diphenyl-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene
CID 121474753
N-(9,9-diphenylfluoren-4-yl)-12-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)-[1]benzofuro[2,3-a]carbazol-4-amine
CID 146333018
5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene
CID 146639304
14-[4-(4-carbazol-9-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene];14-[4-(3,6-diphenylcarbazol-9-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
CID 158277667
14-(9,9-diphenylfluoren-2-yl)-11-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513036
12'-phenyl-3'-[9-(4-phenylquinazolin-2-yl)dibenzofuran-2-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 134594864
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7,7-triphenylindeno[2,1-b]carbazole;12-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 159431867
26-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[26-azaheptacyclo[21.2.1.05,25.06,18.07,15.08,13.019,24]hexacosa-1,3,5,7(15),8,10,12,16,18,20,22,24-dodecaene-14,9'-fluorene]
CID 166096453
21-(3-dibenzofuran-4-ylphenyl)spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
CID 130394137

Frequently Asked Questions

What is the IUPAC name of 10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene?
The IUPAC name of 10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene (CID 163423703) is 10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene.
What is the SMILES notation for 10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene?
The canonical SMILES for 10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene is C1=CCCC(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)c2oc3ccccc3c2n4-c2cccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)c2)=C1.
What is the InChIKey of 10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene?
The InChIKey is AKQXMYPTLVUVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H44N2O/c1-3-21-44(22-4-1)70(45-23-5-2-6-24-45)56-32-13-9-28-49(56)54-42-63-55(41-61(54)70)69-68(52-31-12-18-37-64(52)74-69)73(63)46-25-19-20-43(40-46)67-53-38-39-60-66(65(53)51-30-11-17-36-62(51)72-67)50-29-10-16-35-59(50)71(60)57-33-14-7-26-47(57)48-27-8-15-34-58(48)71/h1-5,7-23,25-42H,6,24H2.
What are the key properties of 10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene?
10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene has a molecular weight of 941.15 g/mol, XLogP of 17.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclohexa-1,3-dien-1-yl-10-phenyl-23-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-15-oxa-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene is sourced from PubChem (CID 163423703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).