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)cyclohepta-1,3,5-triene-1,2-diamine

C46H32N2 — CID 145353504

IUPAC2-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)cyclohepta-1,3,5-triene-1,2-diamine
SMILESNC1=C(Nc2ccc(-c3cc4c(c5ccccc35)-c3ccc5ccccc5c3C43c4ccccc4-c4ccccc43)cc2)C=CC=CC1
InChIInChI=1S/C46H32N2/c47-42-20-2-1-3-21-43(42)48-31-25-22-30(23-26-31)38-28-41-44(36-17-7-6-14-33(36)38)37-27-24-29-12-4-5-13-32(29)45(37)46(41)39-18-10-8-15-34(39)35-16-9-11-19-40(35)46/h1-19,21-28,48H,20,47H2
InChIKeyLRXYNCVNFLMFEG-UHFFFAOYSA-N
MW612.78 g/mol
LogP11.10
Rot. Bonds3

About 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)cyclohepta-1,3,5-triene-1,2-diamine

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)cyclohepta-1,3,5-triene-1,2-diamine (PubChem CID 145353504) has the molecular formula C46H32N2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 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)cyclohepta-1,3,5-triene-1,2-diamine.

Molecular Properties

Compound Name2-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)cyclohepta-1,3,5-triene-1,2-diamine
PubChem CID145353504
Molecular FormulaC46H32N2
Molecular Weight612.78 g/mol
Exact Mass612.26
IUPAC Name2-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)cyclohepta-1,3,5-triene-1,2-diamine
SMILESNC1=C(Nc2ccc(-c3cc4c(c5ccccc35)-c3ccc5ccccc5c3C43c4ccccc4-c4ccccc43)cc2)C=CC=CC1
InChIInChI=1S/C46H32N2/c47-42-20-2-1-3-21-43(42)48-31-25-22-30(23-26-31)38-28-41-44(36-17-7-6-14-33(36)38)37-27-24-29-12-4-5-13-32(29)45(37)46(41)39-18-10-8-15-34(39)35-16-9-11-19-40(35)46/h1-19,21-28,48H,20,47H2
InChIKeyLRXYNCVNFLMFEG-UHFFFAOYSA-N
XLogP11.10
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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)cyclohepta-1,3,5-triene-1,2-diamine 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
9'-(2-phenanthren-9-ylphenyl)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]
CID 140962879
9'-[10-(4-phenylphenyl)anthracen-9-yl]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]
CID 140961856
9'-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]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]
CID 140961805
9'-(3-fluoranthen-3-ylphenyl)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]
CID 140962679
5-(4-naphthalen-1-ylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]
CID 101471754
22'-(4-fluoranthen-3-ylphenyl)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];9'-(2-fluoranthen-3-ylphenyl)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'-(3-fluoranthen-3-ylphenyl)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];22'-(3-phenanthren-9-ylphenyl)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];9'-(2-phenanthren-9-ylphenyl)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'-(4-phenanthren-9-ylphenyl)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]
CID 161140423
17'-benzo[c]phenanthren-5-ylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]
CID 140962833
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
2-[6-(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)-1,2-dihydropyridin-2-yl]pyridine
CID 159106632
N-phenyl-N-(4-phenylphenyl)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'-amine
CID 140962790
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

Frequently Asked Questions

What is the IUPAC name of 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)cyclohepta-1,3,5-triene-1,2-diamine?
The IUPAC name of 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)cyclohepta-1,3,5-triene-1,2-diamine (CID 145353504) is 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)cyclohepta-1,3,5-triene-1,2-diamine.
What is the SMILES notation for 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)cyclohepta-1,3,5-triene-1,2-diamine?
The canonical SMILES for 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)cyclohepta-1,3,5-triene-1,2-diamine is NC1=C(Nc2ccc(-c3cc4c(c5ccccc35)-c3ccc5ccccc5c3C43c4ccccc4-c4ccccc43)cc2)C=CC=CC1.
What is the InChIKey of 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)cyclohepta-1,3,5-triene-1,2-diamine?
The InChIKey is LRXYNCVNFLMFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2/c47-42-20-2-1-3-21-43(42)48-31-25-22-30(23-26-31)38-28-41-44(36-17-7-6-14-33(36)38)37-27-24-29-12-4-5-13-32(29)45(37)46(41)39-18-10-8-15-34(39)35-16-9-11-19-40(35)46/h1-19,21-28,48H,20,47H2.
What are the key properties of 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)cyclohepta-1,3,5-triene-1,2-diamine?
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)cyclohepta-1,3,5-triene-1,2-diamine has a molecular weight of 612.78 g/mol, XLogP of 11.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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)cyclohepta-1,3,5-triene-1,2-diamine is sourced from PubChem (CID 145353504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).