1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene

C52H38N2 — CID 145353438

IUPAC1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene
SMILESCc1ccccc1.Nc1cc(-c2ccc3c4c(ccc3c2)-c2ccc3ccccc3c2C42c3ccccc3-c3ccccc32)ccc1Nc1ccccc1
InChIInChI=1S/C45H30N2.C7H8/c46-41-27-30(21-25-42(41)47-32-11-2-1-3-12-32)29-19-22-34-31(26-29)20-24-38-37-23-18-28-10-4-5-13-33(28)43(37)45(44(34)38)39-16-8-6-14-35(39)36-15-7-9-17-40(36)45;1-7-5-3-2-4-6-7/h1-27,47H,46H2;2-6H,1H3
InChIKeyVFOKNNISHWRJFW-UHFFFAOYSA-N
MW690.89 g/mol
LogP13.32
Rot. Bonds3

About 1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene

1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene (PubChem CID 145353438) has the molecular formula C52H38N2 and a molecular weight of 690.89 g/mol. Its IUPAC name is 1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene.

Molecular Properties

Compound Name1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene
PubChem CID145353438
Molecular FormulaC52H38N2
Molecular Weight690.89 g/mol
Exact Mass690.30
IUPAC Name1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene
SMILESCc1ccccc1.Nc1cc(-c2ccc3c4c(ccc3c2)-c2ccc3ccccc3c2C42c3ccccc3-c3ccccc32)ccc1Nc1ccccc1
InChIInChI=1S/C45H30N2.C7H8/c46-41-27-30(21-25-42(41)47-32-11-2-1-3-12-32)29-19-22-34-31(26-29)20-24-38-37-23-18-28-10-4-5-13-33(28)43(37)45(44(34)38)39-16-8-6-14-35(39)36-15-7-9-17-40(36)45;1-7-5-3-2-4-6-7/h1-27,47H,46H2;2-6H,1H3
InChIKeyVFOKNNISHWRJFW-UHFFFAOYSA-N
XLogP13.32
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 513.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene with MolForge

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Related Compounds

2-N-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzene-1,2-diamine;toluene
CID 145353167
propane;2-N-(4-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-ylphenyl)benzene-1,2-diamine
CID 145353433
3-(6-naphthalen-2-ylnaphthalen-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 166034437
aniline;propane;4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]-17'-ylaniline
CID 145353363
N,N-bis(4-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-amine
CID 137493209
7'-(4-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 145353249
3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene
CID 166034552
1-methyl-2-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylphenyl)benzimidazole
CID 137492695
7'-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]
CID 140962324
3-(3,5-dinaphthalen-2-ylphenyl)-11,11-diphenylbenzo[a]fluorene
CID 166034195
3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene
CID 159086576
N-(4-methylphenyl)-20'-[3-(3-methyl-N-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]-5'-ylanilino)phenyl]-N-phenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5'-amine
CID 137494900

Frequently Asked Questions

What is the IUPAC name of 1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene?
The IUPAC name of 1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene (CID 145353438) is 1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene.
What is the SMILES notation for 1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene?
The canonical SMILES for 1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene is Cc1ccccc1.Nc1cc(-c2ccc3c4c(ccc3c2)-c2ccc3ccccc3c2C42c3ccccc3-c3ccccc32)ccc1Nc1ccccc1.
What is the InChIKey of 1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene?
The InChIKey is VFOKNNISHWRJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2.C7H8/c46-41-27-30(21-25-42(41)47-32-11-2-1-3-12-32)29-19-22-34-31(26-29)20-24-38-37-23-18-28-10-4-5-13-33(28)43(37)45(44(34)38)39-16-8-6-14-35(39)36-15-7-9-17-40(36)45;1-7-5-3-2-4-6-7/h1-27,47H,46H2;2-6H,1H3.
What are the key properties of 1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene?
1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene has a molecular weight of 690.89 g/mol, XLogP of 13.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-phenyl-4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]-7'-ylbenzene-1,2-diamine;toluene is sourced from PubChem (CID 145353438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).