3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine

C56H44N2 — CID 171052166

IUPAC3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc5c(ccc6cc7c(cc65)C(C)(C)c5ccccc5-7)c4)c3)cc21
InChIInChI=1S/C56H44N2/c1-55(2)51-24-13-11-22-46(51)48-31-29-44(35-53(48)55)58(40-18-9-6-10-19-40)42-21-15-20-41(34-42)57(39-16-7-5-8-17-39)43-28-30-45-37(32-43)26-27-38-33-50-47-23-12-14-25-52(47)56(3,4)54(50)36-49(38)45/h5-36H,1-4H3
InChIKeyXODUARCFCIQOCE-UHFFFAOYSA-N
MW744.98 g/mol
LogP15.55
Rot. Bonds6

About 3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine

3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 171052166) has the molecular formula C56H44N2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID171052166
Molecular FormulaC56H44N2
Molecular Weight744.98 g/mol
Exact Mass744.35
IUPAC Name3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc5c(ccc6cc7c(cc65)C(C)(C)c5ccccc5-7)c4)c3)cc21
InChIInChI=1S/C56H44N2/c1-55(2)51-24-13-11-22-46(51)48-31-29-44(35-53(48)55)58(40-18-9-6-10-19-40)42-21-15-20-41(34-42)57(39-16-7-5-8-17-39)43-28-30-45-37(32-43)26-27-38-33-50-47-23-12-14-25-52(47)56(3,4)54(50)36-49(38)45/h5-36H,1-4H3
InChIKeyXODUARCFCIQOCE-UHFFFAOYSA-N
XLogP15.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine with MolForge

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Related Compounds

10,10-dimethyl-N-phenyl-N-triphenylen-2-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine
CID 168740172
7-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N,7-N-triphenylnaphthalene-1,7-diamine
CID 171052217
N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-phenylbenzo[b]fluoren-7-amine
CID 156554324
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine
CID 170285516
10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine
CID 168740059
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-7-propan-2-ylphenanthren-2-amine
CID 59308503
N,N-bis(9,9-dimethylfluoren-2-yl)chrysen-2-amine
CID 170139827
11,11-dimethyl-3-N,3-N,9-N,9-N-tetraphenylbenzo[a]fluorene-3,9-diamine;11,11-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b]fluorene-2,8-diamine
CID 160909742
2-N-(9,9-dimethylfluoren-2-yl)-7-N-[7-(N-(9,9-dimethylfluoren-2-yl)anilino)phenanthren-2-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine;2-N,7-N-dinaphthalen-1-yl-2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-7-N-phenylphenanthrene-2,7-diamine;2-N-naphthalen-1-yl-7-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N-phenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine
CID 158290526
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)chrysen-2-amine
CID 170139798
3-N-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine
CID 171052277
11,11-dimethyl-N,N-diphenylbenzo[a]fluoren-3-amine;11,11-dimethyl-N,N-diphenyl-2-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-8-amine;11,11-dimethyl-N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-2-amine
CID 163735962

Frequently Asked Questions

What is the IUPAC name of 3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine (CID 171052166) is 3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc5c(ccc6cc7c(cc65)C(C)(C)c5ccccc5-7)c4)c3)cc21.
What is the InChIKey of 3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is XODUARCFCIQOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2/c1-55(2)51-24-13-11-22-46(51)48-31-29-44(35-53(48)55)58(40-18-9-6-10-19-40)42-21-15-20-41(34-42)57(39-16-7-5-8-17-39)43-28-30-45-37(32-43)26-27-38-33-50-47-23-12-14-25-52(47)56(3,4)54(50)36-49(38)45/h5-36H,1-4H3.
What are the key properties of 3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine?
3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 744.98 g/mol, XLogP of 15.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 171052166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).