N-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline

C56H38N2O — CID 90270092

IUPACN-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline
SMILESCC1C=CC=CC1N(c1ccccc1)c1cccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-n3c4ccccc4c4c5oc6ccccc6c5cc2c43)c1
InChIInChI=1S/C56H38N2O/c1-35-16-5-11-26-49(35)57(38-18-3-2-4-19-38)39-20-15-17-36(32-39)37-30-31-46-43(33-37)40-21-6-9-24-45(40)56(46)47-25-10-13-28-51(47)58-50-27-12-7-23-42(50)53-54(58)48(56)34-44-41-22-8-14-29-52(41)59-55(44)53/h2-35,49H,1H3
InChIKeyFUJFCACIFHGMQQ-UHFFFAOYSA-N
MW754.93 g/mol
LogP14.30
Rot. Bonds4

About N-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline

N-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline (PubChem CID 90270092) has the molecular formula C56H38N2O and a molecular weight of 754.93 g/mol. Its IUPAC name is N-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline.

Molecular Properties

Compound NameN-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline
PubChem CID90270092
Molecular FormulaC56H38N2O
Molecular Weight754.93 g/mol
Exact Mass754.30
IUPAC NameN-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline
SMILESCC1C=CC=CC1N(c1ccccc1)c1cccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-n3c4ccccc4c4c5oc6ccccc6c5cc2c43)c1
InChIInChI=1S/C56H38N2O/c1-35-16-5-11-26-49(35)57(38-18-3-2-4-19-38)39-20-15-17-36(32-39)37-30-31-46-43(33-37)40-21-6-9-24-45(40)56(46)47-25-10-13-28-51(47)58-50-27-12-7-23-42(50)53-54(58)48(56)34-44-41-22-8-14-29-52(41)59-55(44)53/h2-35,49H,1H3
InChIKeyFUJFCACIFHGMQQ-UHFFFAOYSA-N
XLogP14.30
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.93
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline with MolForge

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Related Compounds

3-[9-(9,9-dimethylfluoren-1-yl)carbazol-4-yl]-N-(6-methylcyclohexa-2,4-dien-1-yl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 166660469
N-[4-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19(24),20,22-dodecaen-21-yl)phenyl]-N,4-diphenylaniline
CID 90270055
9-dibenzofuran-4-yl-3-spiro[fluorene-9,9'-xanthene]-3-ylcarbazole
CID 163426204
N-(4-dibenzofuran-4-ylphenyl)-2-(2-phenylphenyl)-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline
CID 135166911
6-(15,15-dimethyl-25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9(14),10,12,16(27),17,19,21,23-dodecaen-11-yl)-N,N-diphenylpyridin-3-amine
CID 90270087
N-(2-dibenzofuran-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine;N-(3-dibenzofuran-4-ylphenyl)-N-[2-(3-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine;N-(9,9-dimethylfluoren-2-yl)-N-[2-(3-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
CID 159535687
5-[9,9-dimethyl-7-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)fluoren-3-yl]-1-N,3-N-diphenyl-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 162465047
N-(3-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-10-amine
CID 135167354
6-(9,9-dimethylfluoren-2-yl)-5-(4,6-diphenyl-2-pyridinyl)-[1]benzofuro[3,2-c]carbazole
CID 134252589
N-dibenzofuran-2-yl-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-amine
CID 134309200
N-(4-carbazol-9-ylphenyl)-N-(4-phenylphenyl)-3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]-6'-ylaniline
CID 171799120
N-(4-dibenzofuran-2-ylphenyl)-2-(4-phenylphenyl)-N-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)aniline
CID 135167045

Frequently Asked Questions

What is the IUPAC name of N-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline?
The IUPAC name of N-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline (CID 90270092) is N-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline.
What is the SMILES notation for N-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline?
The canonical SMILES for N-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline is CC1C=CC=CC1N(c1ccccc1)c1cccc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-n3c4ccccc4c4c5oc6ccccc6c5cc2c43)c1.
What is the InChIKey of N-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline?
The InChIKey is FUJFCACIFHGMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2O/c1-35-16-5-11-26-49(35)57(38-18-3-2-4-19-38)39-20-15-17-36(32-39)37-30-31-46-43(33-37)40-21-6-9-24-45(40)56(46)47-25-10-13-28-51(47)58-50-27-12-7-23-42(50)53-54(58)48(56)34-44-41-22-8-14-29-52(41)59-55(44)53/h2-35,49H,1H3.
What are the key properties of N-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline?
N-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline has a molecular weight of 754.93 g/mol, XLogP of 14.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylcyclohexa-2,4-dien-1-yl)-N-phenyl-3-spiro[25-oxa-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,13,16(27),17,19,21,23-dodecaene-15,9'-fluorene]-3'-ylaniline is sourced from PubChem (CID 90270092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).