9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine

C51H35NO — CID 167121363

IUPAC9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)cc21
InChIInChI=1S/C51H35NO/c1-51(2)44-21-11-8-18-38(44)39-27-25-34(31-45(39)51)52(33-14-4-3-5-15-33)46-22-12-9-16-35(46)32-24-26-37-36-17-6-7-19-40(36)49-41(43(37)30-32)28-29-48-50(49)42-20-10-13-23-47(42)53-48/h3-31H,1-2H3
InChIKeyPDAHOMQOLOZCRY-UHFFFAOYSA-N
MW677.85 g/mol
LogP14.49
Rot. Bonds4

About 9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine

9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine (PubChem CID 167121363) has the molecular formula C51H35NO and a molecular weight of 677.85 g/mol. Its IUPAC name is 9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine
PubChem CID167121363
Molecular FormulaC51H35NO
Molecular Weight677.85 g/mol
Exact Mass677.27
IUPAC Name9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)cc21
InChIInChI=1S/C51H35NO/c1-51(2)44-21-11-8-18-38(44)39-27-25-34(31-45(39)51)52(33-14-4-3-5-15-33)46-22-12-9-16-35(46)32-24-26-37-36-17-6-7-19-40(36)49-41(43(37)30-32)28-29-48-50(49)42-20-10-13-23-47(42)53-48/h3-31H,1-2H3
InChIKeyPDAHOMQOLOZCRY-UHFFFAOYSA-N
XLogP14.49
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine with MolForge

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Related Compounds

9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]fluoren-2-amine
CID 167121566
9,9-dimethyl-N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 167121601
9,9-dimethyl-N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 170667922
9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-6-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 167121523
9,9-dimethyl-N-[3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 170667736
2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N-phenyl-N-(4-phenylphenyl)aniline
CID 170667914
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-6-yl)phenyl]fluoren-1-amine
CID 170667882
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-yl-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-amine
CID 167121292
2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)-N-phenyl-N-(3-phenylphenyl)aniline
CID 167121663
N,5-bis(9,9-dimethylfluoren-2-yl)-N-phenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine
CID 170536283
N-[3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N,2-diphenylaniline
CID 167121314
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-6-yl)phenyl]fluoren-2-amine
CID 167121573

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine?
The IUPAC name of 9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine (CID 167121363) is 9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine.
What is the SMILES notation for 9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine?
The canonical SMILES for 9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccccc3-c3ccc4c5ccccc5c5c(ccc6oc7ccccc7c65)c4c3)cc21.
What is the InChIKey of 9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine?
The InChIKey is PDAHOMQOLOZCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35NO/c1-51(2)44-21-11-8-18-38(44)39-27-25-34(31-45(39)51)52(33-14-4-3-5-15-33)46-22-12-9-16-35(46)32-24-26-37-36-17-6-7-19-40(36)49-41(43(37)30-32)28-29-48-50(49)42-20-10-13-23-47(42)53-48/h3-31H,1-2H3.
What are the key properties of 9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine?
9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine has a molecular weight of 677.85 g/mol, XLogP of 14.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-[2-(22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-4-yl)phenyl]-N-phenylfluoren-2-amine is sourced from PubChem (CID 167121363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).