12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene

C48H43N3 — CID 170018275

IUPAC12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1c2ccccc2ccc1n3C1=CC(c2nc3ccccc3nc2C2=CCCC=C2)=C2C=CC=CC2C1
InChIInChI=1S/C48H43N3/c1-47(2)24-25-48(3,4)39-29-43-37(28-38(39)47)44-35-19-11-8-14-30(35)22-23-42(44)51(43)33-26-32-17-9-10-18-34(32)36(27-33)46-45(31-15-6-5-7-16-31)49-40-20-12-13-21-41(40)50-46/h6,8-23,27-29,32H,5,7,24-26H2,1-4H3
InChIKeyYFBMYUVXQQQNIT-UHFFFAOYSA-N
MW661.89 g/mol
LogP12.41
Rot. Bonds3

About 12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene

12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene (PubChem CID 170018275) has the molecular formula C48H43N3 and a molecular weight of 661.89 g/mol. Its IUPAC name is 12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene.

Molecular Properties

Compound Name12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene
PubChem CID170018275
Molecular FormulaC48H43N3
Molecular Weight661.89 g/mol
Exact Mass661.35
IUPAC Name12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1c2ccccc2ccc1n3C1=CC(c2nc3ccccc3nc2C2=CCCC=C2)=C2C=CC=CC2C1
InChIInChI=1S/C48H43N3/c1-47(2)24-25-48(3,4)39-29-43-37(28-38(39)47)44-35-19-11-8-14-30(35)22-23-42(44)51(43)33-26-32-17-9-10-18-34(32)36(27-33)46-45(31-15-6-5-7-16-31)49-40-20-12-13-21-41(40)50-46/h6,8-23,27-29,32H,5,7,24-26H2,1-4H3
InChIKeyYFBMYUVXQQQNIT-UHFFFAOYSA-N
XLogP12.41
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.89
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene with MolForge

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Related Compounds

21,21,24,24-tetramethyl-28-naphthalen-1-yl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177087126
22,22,25,25-tetramethyl-13-phenanthren-3-yl-18-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177086995
21,21,24,24-tetramethyl-14-phenyl-28-(9-phenylcarbazol-3-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086735
22,22,25,25-tetramethyl-14-phenyl-18-(9-phenylcarbazol-3-yl)-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177086872
22,22,25,25-tetramethyl-13-phenyl-18-[4-(4-phenylphenyl)quinazolin-2-yl]-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177086974
22,22,25,25-tetramethyl-14-phenyl-18-(9-phenylcarbazol-2-yl)-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21(26),27-undecaene
CID 177086589
21,21,24,24-tetramethyl-14-(4-naphthalen-1-ylphenyl)-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086815
21,21,24,24-tetramethyl-28-(4-naphthalen-1-ylphenyl)-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177087278
22,22,25,25-tetramethyl-18-phenyl-13-triphenylen-2-yl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaene
CID 177086547
21,21,24,24-tetramethyl-28-phenyl-14-(4-phenylbenzo[h]quinazolin-2-yl)-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086467
28-dibenzofuran-1-yl-21,21,24,24-tetramethyl-14-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086950
14-dibenzofuran-1-yl-21,21,24,24-tetramethyl-28-phenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18,20(25),26-undecaene
CID 177086895

Frequently Asked Questions

What is the IUPAC name of 12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene?
The IUPAC name of 12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene (CID 170018275) is 12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene.
What is the SMILES notation for 12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene?
The canonical SMILES for 12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene is CC1(C)CCC(C)(C)c2cc3c(cc21)c1c2ccccc2ccc1n3C1=CC(c2nc3ccccc3nc2C2=CCCC=C2)=C2C=CC=CC2C1.
What is the InChIKey of 12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene?
The InChIKey is YFBMYUVXQQQNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N3/c1-47(2)24-25-48(3,4)39-29-43-37(28-38(39)47)44-35-19-11-8-14-30(35)22-23-42(44)51(43)33-26-32-17-9-10-18-34(32)36(27-33)46-45(31-15-6-5-7-16-31)49-40-20-12-13-21-41(40)50-46/h6,8-23,27-29,32H,5,7,24-26H2,1-4H3.
What are the key properties of 12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene?
12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene has a molecular weight of 661.89 g/mol, XLogP of 12.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(3-cyclohexa-1,5-dien-1-ylquinoxalin-2-yl)-1,8a-dihydronaphthalen-2-yl]-16,16,19,19-tetramethyl-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene is sourced from PubChem (CID 170018275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).