N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine

C49H33NS — CID 177100291

IUPACN-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4c(ccc5ccc6ccc7ccccc7c6c54)c3)c3ccc4c(c3)sc3ccccc34)ccc21
InChIInChI=1S/C49H33NS/c1-49(2)43-13-7-5-11-39(43)42-28-35(23-26-44(42)49)50(36-22-25-41-40-12-6-8-14-45(40)51-46(41)29-36)34-21-24-38-33(27-34)20-19-32-18-17-31-16-15-30-9-3-4-10-37(30)47(31)48(32)38/h3-29H,1-2H3
InChIKeyPCGOIAZWTTUGMM-UHFFFAOYSA-N
MW667.88 g/mol
LogP14.44
Rot. Bonds3

About N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine

N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine (PubChem CID 177100291) has the molecular formula C49H33NS and a molecular weight of 667.88 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine
PubChem CID177100291
Molecular FormulaC49H33NS
Molecular Weight667.88 g/mol
Exact Mass667.23
IUPAC NameN-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4c(ccc5ccc6ccc7ccccc7c6c54)c3)c3ccc4c(c3)sc3ccccc34)ccc21
InChIInChI=1S/C49H33NS/c1-49(2)43-13-7-5-11-39(43)42-28-35(23-26-44(42)49)50(36-22-25-41-40-12-6-8-14-45(40)51-46(41)29-36)34-21-24-38-33(27-34)20-19-32-18-17-31-16-15-30-9-3-4-10-37(30)47(31)48(32)38/h3-29H,1-2H3
InChIKeyPCGOIAZWTTUGMM-UHFFFAOYSA-N
XLogP14.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.88
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
CID 170140047
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170044096
N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043016
N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170139933
N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043531
N-benzo[c]phenanthren-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 167184479
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)spiro[benzo[g]fluorene-7,9'-xanthene]-9-amine
CID 156563559
N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine
CID 170675872
N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 167183227
N-(11,11-dimethylbenzo[b]fluoren-9-yl)-N-phenyldibenzothiophen-3-amine
CID 156554191
N-(9,9-dimethylfluoren-3-yl)-N-(3-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)dibenzothiophen-3-amine
CID 135229772
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine
CID 170042855

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine?
The IUPAC name of N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine (CID 177100291) is N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine is CC1(C)c2ccccc2-c2cc(N(c3ccc4c(ccc5ccc6ccc7ccccc7c6c54)c3)c3ccc4c(c3)sc3ccccc34)ccc21.
What is the InChIKey of N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine?
The InChIKey is PCGOIAZWTTUGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NS/c1-49(2)43-13-7-5-11-39(43)42-28-35(23-26-44(42)49)50(36-22-25-41-40-12-6-8-14-45(40)51-46(41)29-36)34-21-24-38-33(27-34)20-19-32-18-17-31-16-15-30-9-3-4-10-37(30)47(31)48(32)38/h3-29H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine?
N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine has a molecular weight of 667.88 g/mol, XLogP of 14.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 177100291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).