10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene

C54H39N — CID 146375932

IUPAC10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene
SMILESCc1cc(-c2ccccc2)cc(C)c1-c1c2ccccc2cc2c1c1cccc3c4c(-c5c(C)cc(-c6ccccc6)cc5C)c5ccccc5cc4n2c13
InChIInChI=1S/C54H39N/c1-32-26-40(36-16-7-5-8-17-36)27-33(2)48(32)52-42-22-13-11-20-38(42)30-46-50(52)44-24-15-25-45-51-47(55(46)54(44)45)31-39-21-12-14-23-43(39)53(51)49-34(3)28-41(29-35(49)4)37-18-9-6-10-19-37/h5-31H,1-4H3
InChIKeyZBDSFWIZIVKTJU-UHFFFAOYSA-N
MW701.91 g/mol
LogP15.04
Rot. Bonds4

About 10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene

10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene (PubChem CID 146375932) has the molecular formula C54H39N and a molecular weight of 701.91 g/mol. Its IUPAC name is 10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene
PubChem CID146375932
Molecular FormulaC54H39N
Molecular Weight701.91 g/mol
Exact Mass701.31
IUPAC Name10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene
SMILESCc1cc(-c2ccccc2)cc(C)c1-c1c2ccccc2cc2c1c1cccc3c4c(-c5c(C)cc(-c6ccccc6)cc5C)c5ccccc5cc4n2c13
InChIInChI=1S/C54H39N/c1-32-26-40(36-16-7-5-8-17-36)27-33(2)48(32)52-42-22-13-11-20-38(42)30-46-50(52)44-24-15-25-45-51-47(55(46)54(44)45)31-39-21-12-14-23-43(39)53(51)49-34(3)28-41(29-35(49)4)37-18-9-6-10-19-37/h5-31H,1-4H3
InChIKeyZBDSFWIZIVKTJU-UHFFFAOYSA-N
XLogP15.04
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.91
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene with MolForge

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Related Compounds

10,18-di(phenanthren-1-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene
CID 146376351
10,18-bis(11,11-dimethylbenzo[b]fluoren-10-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene
CID 146376340
10-N,10-N,18-N,18-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene-10,18-diamine
CID 146526978
16-(3-phenylphenyl)-12-azahexacyclo[10.10.1.02,11.03,8.013,18.019,23]tricosa-1(22),2(11),3,5,7,9,13(18),14,16,19(23),20-undecaene
CID 148871817
19-phenyl-1-azaheptacyclo[10.10.1.02,11.03,21.04,9.016,23.017,22]tricosa-2,4,6,8,10,12(23),13,15,17(22),18,20-undecaene
CID 146370093
3-(9,9-dimethylfluoren-2-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaene
CID 146370145
10-N,18-N-bis(2,5-dimethylphenyl)-10-N,18-N-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene-10,18-diamine
CID 146376358
1-methyl-3-(4-methylnaphthalen-2-yl)naphthalene
CID 58049667
7-[14-(3,5-diphenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-8-yl]-14-phenyl-21-[14-(4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17,19,21,23,25-tridecaen-8-yl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene
CID 167306774
10-phenyl-12-(3-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 146368949
5,10-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 162740169
5-(2,6-dimethylphenyl)-24-[2,6-dimethyl-4-[3-phenyl-4-[24-(2-phenylphenyl)-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4,6(23),7,10,12,14,16(40),17,19,21,24,26,29,31,33,35(39),36-nonadecaen-5-yl]phenyl]phenyl]-9,28-diazaundecacyclo[26.10.1.19,16.02,27.04,25.06,23.08,21.010,15.029,34.035,39.020,40]tetraconta-1(38),2,4(25),5,7,10,12,14,16(40),17,19,21,23,26,29,31,33,35(39),36-nonadecaene
CID 146263382

Frequently Asked Questions

What is the IUPAC name of 10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene?
The IUPAC name of 10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene (CID 146375932) is 10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene.
What is the SMILES notation for 10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene?
The canonical SMILES for 10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene is Cc1cc(-c2ccccc2)cc(C)c1-c1c2ccccc2cc2c1c1cccc3c4c(-c5c(C)cc(-c6ccccc6)cc5C)c5ccccc5cc4n2c13.
What is the InChIKey of 10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene?
The InChIKey is ZBDSFWIZIVKTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N/c1-32-26-40(36-16-7-5-8-17-36)27-33(2)48(32)52-42-22-13-11-20-38(42)30-46-50(52)44-24-15-25-45-51-47(55(46)54(44)45)31-39-21-12-14-23-43(39)53(51)49-34(3)28-41(29-35(49)4)37-18-9-6-10-19-37/h5-31H,1-4H3.
What are the key properties of 10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene?
10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene has a molecular weight of 701.91 g/mol, XLogP of 15.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 146375932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).