13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene

C47H32N2 — CID 90184014

IUPAC13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene
SMILESCC1(C)c2ccccc2-n2ccc3c2c1cc1c2ccccc2n(-c2ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc2)c13
InChIInChI=1S/C47H32N2/c1-47(2)41-16-8-10-18-44(41)48-26-25-38-45-40(28-42(47)46(38)48)37-15-7-9-17-43(37)49(45)31-22-19-29(20-23-31)30-21-24-36-34-13-4-3-11-32(34)33-12-5-6-14-35(33)39(36)27-30/h3-28H,1-2H3
InChIKeyWGMSXRKNMVTVNP-UHFFFAOYSA-N
MW624.79 g/mol
LogP12.49
Rot. Bonds2

About 13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene

13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene (PubChem CID 90184014) has the molecular formula C47H32N2 and a molecular weight of 624.79 g/mol. Its IUPAC name is 13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene.

Molecular Properties

Compound Name13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene
PubChem CID90184014
Molecular FormulaC47H32N2
Molecular Weight624.79 g/mol
Exact Mass624.26
IUPAC Name13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene
SMILESCC1(C)c2ccccc2-n2ccc3c2c1cc1c2ccccc2n(-c2ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc2)c13
InChIInChI=1S/C47H32N2/c1-47(2)41-16-8-10-18-44(41)48-26-25-38-45-40(28-42(47)46(38)48)37-15-7-9-17-43(37)49(45)31-22-19-29(20-23-31)30-21-24-36-34-13-4-3-11-32(34)33-12-5-6-14-35(33)39(36)27-30/h3-28H,1-2H3
InChIKeyWGMSXRKNMVTVNP-UHFFFAOYSA-N
XLogP12.49
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene with MolForge

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Related Compounds

3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene
CID 90184128
9,9-dimethyl-10-[4-(9-methylcarbazol-3-yl)phenyl]acridine
CID 130353436
3-phenyl-10-[4-(7-phenyltriphenylen-2-yl)phenyl]pyrrolo[3,2-a]carbazole
CID 118314952
10-[4-(3-carbazol-9-ylphenyl)phenyl]-9,9-dimethylacridine
CID 169006724
2-carbazol-9-yl-10-[7-(2-carbazol-9-yl-9,9-dimethylacridin-10-yl)triphenylen-2-yl]-9,9-dimethylacridine
CID 144799051
9-(9,9-dimethylfluoren-2-yl)-2-triphenylen-2-ylcarbazole
CID 118919712
10-[4-(9,9-dimethylacridin-10-yl)phenyl]-2,3-diphenylpyrrolo[3,2-a]carbazole
CID 118315612
10-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethylacridine;9-[3-carbazol-9-yl-5-(4-carbazol-9-ylphenyl)phenyl]carbazole;10-[3,5-di(carbazol-9-yl)phenyl]-9,9-dimethylacridine;9-[4-(3,5-diphenylphenyl)phenyl]carbazole
CID 160816832
10-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 123456756
7-dibenzothiophen-4-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13,13-dimethyl-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4(9),5,7,10,12(23),14,16,18,21-decaene
CID 90184122
9-phenyl-3-[4-(3-triphenylen-2-ylcarbazol-9-yl)phenyl]carbazole
CID 126682035
10-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-3-(3,5-diphenylphenyl)pyrrolo[3,2-a]carbazole
CID 118315552

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene?
The IUPAC name of 13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene (CID 90184014) is 13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene.
What is the SMILES notation for 13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene?
The canonical SMILES for 13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene is CC1(C)c2ccccc2-n2ccc3c2c1cc1c2ccccc2n(-c2ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc2)c13.
What is the InChIKey of 13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene?
The InChIKey is WGMSXRKNMVTVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2/c1-47(2)41-16-8-10-18-44(41)48-26-25-38-45-40(28-42(47)46(38)48)37-15-7-9-17-43(37)49(45)31-22-19-29(20-23-31)30-21-24-36-34-13-4-3-11-32(34)33-12-5-6-14-35(33)39(36)27-30/h3-28H,1-2H3.
What are the key properties of 13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene?
13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene has a molecular weight of 624.79 g/mol, XLogP of 12.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-3-(4-triphenylen-2-ylphenyl)-3,20-diazahexacyclo[10.10.1.02,10.04,9.014,19.020,23]tricosa-1,4,6,8,10,12(23),14,16,18,21-decaene is sourced from PubChem (CID 90184014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).