21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene

C39H27N — CID 134510208

IUPAC21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene
SMILESCC1(C)c2ccccc2-c2c3c1cccc3cc1c3c4ccccc4ccc3n(-c3cccc4ccccc34)c21
InChIInChI=1S/C39H27N/c1-39(2)31-18-8-7-17-29(31)37-35-26(14-9-19-32(35)39)23-30-36-28-16-6-4-12-25(28)21-22-34(36)40(38(30)37)33-20-10-13-24-11-3-5-15-27(24)33/h3-23H,1-2H3
InChIKeyFIOFZKSLBUEYNI-UHFFFAOYSA-N
MW509.65 g/mol
LogP10.55
Rot. Bonds1

About 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene

21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene (PubChem CID 134510208) has the molecular formula C39H27N and a molecular weight of 509.65 g/mol. Its IUPAC name is 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene.

Molecular Properties

Compound Name21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene
PubChem CID134510208
Molecular FormulaC39H27N
Molecular Weight509.65 g/mol
Exact Mass509.21
IUPAC Name21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene
SMILESCC1(C)c2ccccc2-c2c3c1cccc3cc1c3c4ccccc4ccc3n(-c3cccc4ccccc34)c21
InChIInChI=1S/C39H27N/c1-39(2)31-18-8-7-17-29(31)37-35-26(14-9-19-32(35)39)23-30-36-28-16-6-4-12-25(28)21-22-34(36)40(38(30)37)33-20-10-13-24-11-3-5-15-27(24)33/h3-23H,1-2H3
InChIKeyFIOFZKSLBUEYNI-UHFFFAOYSA-N
XLogP10.55
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene with MolForge

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Related Compounds

21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene
CID 134510204
21,21-dimethyl-13-naphthalen-1-yl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
CID 134510145
21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(6-phenylnaphthalen-2-yl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene;21,21-dimethyl-3-(2-phenylphenyl)-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene
CID 159759840
8,8-dimethyl-22-(4-naphthalen-2-ylphenyl)-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510009
13-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
CID 134510136
9-(9,9-dimethylfluoren-4-yl)-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122465554
14,14-dimethyl-9-naphthalen-1-yl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 154948027
14-(8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaen-22-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 134510082
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-3-azaheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-1(28),2(14),4,6,8,10,12,15,17,19,22,24,26-tridecaene
CID 134510185
22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510071
13-(2,6-diphenylpyrimidin-4-yl)-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
CID 134510147
7,7-dimethyl-3-(9-naphthalen-1-ylcarbazol-3-yl)-12-phenylindeno[1,2-a]carbazole
CID 145080031

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene?
The IUPAC name of 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene (CID 134510208) is 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene.
What is the SMILES notation for 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene?
The canonical SMILES for 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene is CC1(C)c2ccccc2-c2c3c1cccc3cc1c3c4ccccc4ccc3n(-c3cccc4ccccc34)c21.
What is the InChIKey of 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene?
The InChIKey is FIOFZKSLBUEYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N/c1-39(2)31-18-8-7-17-29(31)37-35-26(14-9-19-32(35)39)23-30-36-28-16-6-4-12-25(28)21-22-34(36)40(38(30)37)33-20-10-13-24-11-3-5-15-27(24)33/h3-23H,1-2H3.
What are the key properties of 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene?
21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene has a molecular weight of 509.65 g/mol, XLogP of 10.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-3-naphthalen-1-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene is sourced from PubChem (CID 134510208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).