2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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]

C48H31N — CID 118049700

IUPAC2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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]
SMILESC=C1/C=C\C=C/Cc2cccc3c(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)ccc1c23
InChIInChI=1S/C48H31N/c1-30-13-3-2-4-14-31-15-11-18-38-34(28-27-33(30)46(31)38)32-25-26-36-35-16-5-7-20-40(35)48(43(36)29-32)41-21-8-10-24-45(41)49-44-23-9-6-17-37(44)39-19-12-22-42(48)47(39)49/h2-13,15-29H,1,14H2/b4-2-,13-3-
InChIKeyOMASNZPDTBKFTC-SRFIBKMLSA-N
MW621.78 g/mol
LogP11.96
Rot. Bonds1

About 2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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] (PubChem CID 118049700) has the molecular formula C48H31N and a molecular weight of 621.78 g/mol. Its IUPAC name is 2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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].

Molecular Properties

Compound Name2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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]
PubChem CID118049700
Molecular FormulaC48H31N
Molecular Weight621.78 g/mol
Exact Mass621.25
IUPAC Name2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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]
SMILESC=C1/C=C\C=C/Cc2cccc3c(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)ccc1c23
InChIInChI=1S/C48H31N/c1-30-13-3-2-4-14-31-15-11-18-38-34(28-27-33(30)46(31)38)32-25-26-36-35-16-5-7-20-40(35)48(43(36)29-32)41-21-8-10-24-45(41)49-44-23-9-6-17-37(44)39-19-12-22-42(48)47(39)49/h2-13,15-29H,1,14H2/b4-2-,13-3-
InChIKeyOMASNZPDTBKFTC-SRFIBKMLSA-N
XLogP11.96
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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] with MolForge

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Related Compounds

ethane;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]
CID 158101812
N-[4-(4-phenylphenyl)phenyl]-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)-9,9'-spirobi[fluorene]-2-amine
CID 135168601
N-naphthalen-1-yl-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'-ylnaphthalen-1-yl)-9,9'-spirobi[fluorene]-2-amine
CID 135168879
2-(3-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)benzonitrile
CID 146495047
2'-[3-(2-phenylquinolin-5-yl)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]
CID 146494721
2'-(1-methylimidazol-2-yl)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]
CID 154940216
N-[2-(3-phenylphenyl)phenyl]-N-[2-(4-phenylphenyl)phenyl]-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'-ylnaphthalen-1-amine
CID 155296963
2'-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]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]
CID 146577084
2'-[4-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]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]
CID 139521391
N-phenyl-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 135167059
16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)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]
CID 153303772
9-[(10'Z,12'Z)-9'-methylidenespiro[fluorene-9,2'-tricyclo[13.4.0.03,8]nonadeca-1(19),3,5,7,10,12,15,17-octaene]-2-yl]-N-(2-phenylphenyl)-N-(4-phenylphenyl)carbazol-3-amine
CID 121391731

Frequently Asked Questions

What is the IUPAC name of 2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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]?
The IUPAC name of 2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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] (CID 118049700) is 2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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].
What is the SMILES notation for 2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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]?
The canonical SMILES for 2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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] is C=C1/C=C\C=C/Cc2cccc3c(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-n5c6ccccc6c6cccc4c65)ccc1c23.
What is the InChIKey of 2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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]?
The InChIKey is OMASNZPDTBKFTC-SRFIBKMLSA-N. The full InChI is InChI=1S/C48H31N/c1-30-13-3-2-4-14-31-15-11-18-38-34(28-27-33(30)46(31)38)32-25-26-36-35-16-5-7-20-40(35)48(43(36)29-32)41-21-8-10-24-45(41)49-44-23-9-6-17-37(44)39-19-12-22-42(48)47(39)49/h2-13,15-29H,1,14H2/b4-2-,13-3-.
What are the key properties of 2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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] has a molecular weight of 621.78 g/mol, XLogP of 11.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(11Z,13Z)-15-methylidene-4-tricyclo[7.6.1.05,16]hexadeca-1,3,5,7,9(16),11,13-heptaenyl]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] is sourced from PubChem (CID 118049700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).