10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine

C47H40N2 — CID 145353487

IUPAC10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine
SMILESC=C/C(N)=C(\C=C)NC.C=Cc1c(-c2ccc(C)cc2)cc2c(c1C=C)-c1c(ccc3ccccc13)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C40H28.C7H12N2/c1-4-28-29(5-2)38-37(24-33(28)27-20-18-25(3)19-21-27)40(36-23-22-26-12-6-7-13-30(26)39(36)38)34-16-10-8-14-31(34)32-15-9-11-17-35(32)40;1-4-6(8)7(5-2)9-3/h4-24H,1-2H2,3H3;4-5,9H,1-2,8H2,3H3/b;7-6-
InChIKeyDIGZUNMBRJSZTI-VDXOJYAPSA-N
MW632.85 g/mol
LogP11.19
Rot. Bonds6

About 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine

10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine (PubChem CID 145353487) has the molecular formula C47H40N2 and a molecular weight of 632.85 g/mol. Its IUPAC name is 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine.

Molecular Properties

Compound Name10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine
PubChem CID145353487
Molecular FormulaC47H40N2
Molecular Weight632.85 g/mol
Exact Mass632.32
IUPAC Name10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine
SMILESC=C/C(N)=C(\C=C)NC.C=Cc1c(-c2ccc(C)cc2)cc2c(c1C=C)-c1c(ccc3ccccc13)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C40H28.C7H12N2/c1-4-28-29(5-2)38-37(24-33(28)27-20-18-25(3)19-21-27)40(36-23-22-26-12-6-7-13-30(26)39(36)38)34-16-10-8-14-31(34)32-15-9-11-17-35(32)40;1-4-6(8)7(5-2)9-3/h4-24H,1-2H2,3H3;4-5,9H,1-2,8H2,3H3/b;7-6-
InChIKeyDIGZUNMBRJSZTI-VDXOJYAPSA-N
XLogP11.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-hexa-1,3,5-triene-3,4-diamine
CID 145353137
9'-[(3E)-penta-1,3-dien-3-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 144924442
5-(4-naphthalen-1-ylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]
CID 101471754
ethane;4'-[1-(4-methylphenyl)naphthalen-2-yl]-9,9'-spirobi[fluorene]
CID 142592875
10-ethenyl-9-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 145353420
5'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]
CID 140962763
22'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[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 140962518
N-(4-naphthalen-1-ylphenyl)-N-phenylspiro[benzo[g]fluorene-7,9'-fluorene]-9-amine
CID 134240776
N-(4-methylphenyl)-N-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-amine
CID 137494242
4'-methylspiro[benzo[c]fluorene-7,9'-fluorene]
CID 140792308
5'-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]
CID 140962677
5-bromospiro[benzo[c]fluorene-7,9'-fluorene];spiro[benzo[c]fluorene-7,9'-fluorene]
CID 158615914

Frequently Asked Questions

What is the IUPAC name of 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine?
The IUPAC name of 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine (CID 145353487) is 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine.
What is the SMILES notation for 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine?
The canonical SMILES for 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine is C=C/C(N)=C(\C=C)NC.C=Cc1c(-c2ccc(C)cc2)cc2c(c1C=C)-c1c(ccc3ccccc13)C21c2ccccc2-c2ccccc21.
What is the InChIKey of 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine?
The InChIKey is DIGZUNMBRJSZTI-VDXOJYAPSA-N. The full InChI is InChI=1S/C40H28.C7H12N2/c1-4-28-29(5-2)38-37(24-33(28)27-20-18-25(3)19-21-27)40(36-23-22-26-12-6-7-13-30(26)39(36)38)34-16-10-8-14-31(34)32-15-9-11-17-35(32)40;1-4-6(8)7(5-2)9-3/h4-24H,1-2H2,3H3;4-5,9H,1-2,8H2,3H3/b;7-6-.
What are the key properties of 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine?
10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine has a molecular weight of 632.85 g/mol, XLogP of 11.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-bis(ethenyl)-9-(4-methylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene];(3Z)-4-N-methylhexa-1,3,5-triene-3,4-diamine is sourced from PubChem (CID 145353487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).