25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

C44H27N — CID 145276383

IUPAC25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESC(=C1c2ccccc2-c2cc(-n3c4ccc5ccccc5c4c4c5ccccc5c5ccccc5c43)ccc21)c1ccccc1
InChIInChI=1S/C44H27N/c1-2-12-28(13-3-1)26-39-34-18-6-7-19-35(34)40-27-30(23-24-36(39)40)45-41-25-22-29-14-4-5-15-31(29)42(41)43-37-20-10-8-16-32(37)33-17-9-11-21-38(33)44(43)45/h1-27H
InChIKeyMCLGBKPMVUDRHX-UHFFFAOYSA-N
MW569.71 g/mol
LogP11.81
Rot. Bonds2

About 25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 145276383) has the molecular formula C44H27N and a molecular weight of 569.71 g/mol. Its IUPAC name is 25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

Compound Name25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
PubChem CID145276383
Molecular FormulaC44H27N
Molecular Weight569.71 g/mol
Exact Mass569.21
IUPAC Name25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESC(=C1c2ccccc2-c2cc(-n3c4ccc5ccccc5c4c4c5ccccc5c5ccccc5c43)ccc21)c1ccccc1
InChIInChI=1S/C44H27N/c1-2-12-28(13-3-1)26-39-34-18-6-7-19-35(34)40-27-30(23-24-36(39)40)45-41-25-22-29-14-4-5-15-31(29)42(41)43-37-20-10-8-16-32(37)33-17-9-11-21-38(33)44(43)45/h1-27H
InChIKeyMCLGBKPMVUDRHX-UHFFFAOYSA-N
XLogP11.81
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene with MolForge

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Related Compounds

25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 126720209
[4-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-yl)phenyl]-trimethylsilane
CID 153432798
25-(3,5-diphenylphenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-(3,5-diphenylphenyl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(2-phenylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-[4-(2-phenylphenyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 158209287
25-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 126720048
25-(9-phenylcarbazol-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-(9-phenylcarbazol-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-(9-phenylcarbazol-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-(9-phenylcarbazol-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
CID 158198510
15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene
CID 164845446
12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 59103404
23-phenyl-12-(4-phenylnaphthalen-2-yl)-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 154947961
19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162651
9-(4-phenanthren-9-ylphenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 142597967
8-(9-fluoranthen-8-ylcarbazol-3-yl)-11-phenylbenzo[a]carbazole
CID 130304370
23-(4-naphthalen-1-ylphenyl)-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 170180127

Frequently Asked Questions

What is the IUPAC name of 25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The IUPAC name of 25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (CID 145276383) is 25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.
What is the SMILES notation for 25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The canonical SMILES for 25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is C(=C1c2ccccc2-c2cc(-n3c4ccc5ccccc5c4c4c5ccccc5c5ccccc5c43)ccc21)c1ccccc1.
What is the InChIKey of 25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The InChIKey is MCLGBKPMVUDRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N/c1-2-12-28(13-3-1)26-39-34-18-6-7-19-35(34)40-27-30(23-24-36(39)40)45-41-25-22-29-14-4-5-15-31(29)42(41)43-37-20-10-8-16-32(37)33-17-9-11-21-38(33)44(43)45/h1-27H.
What are the key properties of 25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 569.71 g/mol, XLogP of 11.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 25-(9-benzylidenefluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 145276383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).