16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene

C45H35N3 — CID 145243621

IUPAC16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
SMILESCC1(C)c2ccc3c(c2N(c2ccccc2)c2ccc4[nH]c5ccccc5c4c21)c1ccccc1n3C1C=CC(c2ccccc2)=CC1
InChIInChI=1S/C45H35N3/c1-45(2)35-25-27-39-42(34-18-10-12-20-38(34)47(39)32-23-21-30(22-24-32)29-13-5-3-6-14-29)44(35)48(31-15-7-4-8-16-31)40-28-26-37-41(43(40)45)33-17-9-11-19-36(33)46-37/h3-23,25-28,32,46H,24H2,1-2H3
InChIKeyRRJWXPNYQNGVQC-UHFFFAOYSA-N
MW617.80 g/mol
LogP12.12
Rot. Bonds3

About 16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene

16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene (PubChem CID 145243621) has the molecular formula C45H35N3 and a molecular weight of 617.80 g/mol. Its IUPAC name is 16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene.

Molecular Properties

Compound Name16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
PubChem CID145243621
Molecular FormulaC45H35N3
Molecular Weight617.80 g/mol
Exact Mass617.28
IUPAC Name16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
SMILESCC1(C)c2ccc3c(c2N(c2ccccc2)c2ccc4[nH]c5ccccc5c4c21)c1ccccc1n3C1C=CC(c2ccccc2)=CC1
InChIInChI=1S/C45H35N3/c1-45(2)35-25-27-39-42(34-18-10-12-20-38(34)47(39)32-23-21-30(22-24-32)29-13-5-3-6-14-29)44(35)48(31-15-7-4-8-16-31)40-28-26-37-41(43(40)45)33-17-9-11-19-36(33)46-37/h3-23,25-28,32,46H,24H2,1-2H3
InChIKeyRRJWXPNYQNGVQC-UHFFFAOYSA-N
XLogP12.12
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 512.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene with MolForge

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Related Compounds

9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170086624
16,16-dimethyl-2-phenyl-19-(4-phenylphenyl)-2,5,19-triazaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1(17),3(15),4(12),6,8,10,13,18(26),20,22,24,27-dodecaene
CID 126567951
2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
CID 126570862
3-(9H-carbazol-3-yl)-9-(4-ethylcyclohexa-2,4-dien-1-yl)carbazole
CID 163849948
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
CID 139447207
9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 143099598
15,15-dimethyl-23-phenyl-9,23-diazahexacyclo[11.10.0.02,10.03,8.014,22.016,21]tricosa-1(13),2(10),3,5,7,11,14(22),16,18,20-decaene
CID 90270217
9-[4-[4-[4-(2,3-dihydroindol-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
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11-[4-(3-fluoranthen-8-ylphenyl)cyclohexa-2,4-dien-1-yl]-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
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3-[9-[3-(2,3-dihydropyridin-4-yl)-5-phenylphenyl]carbazol-2-yl]-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
CID 146266708
9-[4-[2-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)-5-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 143103822
9-[4-[4-(4,5,6-triphenyl-1,4-dihydropyrimidin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrido[3,4-b]indole
CID 139525708

Frequently Asked Questions

What is the IUPAC name of 16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?
The IUPAC name of 16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene (CID 145243621) is 16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene.
What is the SMILES notation for 16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?
The canonical SMILES for 16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene is CC1(C)c2ccc3c(c2N(c2ccccc2)c2ccc4[nH]c5ccccc5c4c21)c1ccccc1n3C1C=CC(c2ccccc2)=CC1.
What is the InChIKey of 16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?
The InChIKey is RRJWXPNYQNGVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3/c1-45(2)35-25-27-39-42(34-18-10-12-20-38(34)47(39)32-23-21-30(22-24-32)29-13-5-3-6-14-29)44(35)48(31-15-7-4-8-16-31)40-28-26-37-41(43(40)45)33-17-9-11-19-36(33)46-37/h3-23,25-28,32,46H,24H2,1-2H3.
What are the key properties of 16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene?
16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene has a molecular weight of 617.80 g/mol, XLogP of 12.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-dimethyl-2-phenyl-11-(4-phenylcyclohexa-2,4-dien-1-yl)-2,11,25-triazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene is sourced from PubChem (CID 145243621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).