6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene

C45H31NO — CID 118668302

IUPAC6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene
SMILESCC1(C)c2cc(-c3ccccc3)ccc2-c2c1cc(-c1ccccc1)c1c2Oc2cc(-c3ccccc3)cc3c4ccccc4n-1c23
InChIInChI=1S/C45H31NO/c1-45(2)37-25-31(28-14-6-3-7-15-28)22-23-34(37)41-38(45)27-35(30-18-10-5-11-19-30)43-44(41)47-40-26-32(29-16-8-4-9-17-29)24-36-33-20-12-13-21-39(33)46(43)42(36)40/h3-27H,1-2H3
InChIKeyPTJXTFPHWQOMFR-UHFFFAOYSA-N
MW601.75 g/mol
LogP12.20
Rot. Bonds3

About 6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene

6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene (PubChem CID 118668302) has the molecular formula C45H31NO and a molecular weight of 601.75 g/mol. Its IUPAC name is 6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene.

Molecular Properties

Compound Name6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene
PubChem CID118668302
Molecular FormulaC45H31NO
Molecular Weight601.75 g/mol
Exact Mass601.24
IUPAC Name6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene
SMILESCC1(C)c2cc(-c3ccccc3)ccc2-c2c1cc(-c1ccccc1)c1c2Oc2cc(-c3ccccc3)cc3c4ccccc4n-1c23
InChIInChI=1S/C45H31NO/c1-45(2)37-25-31(28-14-6-3-7-15-28)22-23-34(37)41-38(45)27-35(30-18-10-5-11-19-30)43-44(41)47-40-26-32(29-16-8-4-9-17-29)24-36-33-20-12-13-21-39(33)46(43)42(36)40/h3-27H,1-2H3
InChIKeyPTJXTFPHWQOMFR-UHFFFAOYSA-N
XLogP12.20
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene with MolForge

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Related Compounds

6,6-dimethyl-3,9-diphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene;6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene;6,6-diphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7,9,11,16,18,20(27),21,23,25-dodecaene
CID 158992279
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(3,5-diphenylphenyl)carbazole
CID 129311960
3,7-bis(7,7-dimethyl-5-phenylbenzo[g]fluoren-9-yl)-10-phenylphenoxazine
CID 126614259
9-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]carbazole
CID 59195147
3-(9,9-dimethyl-7-phenylxanthen-2-yl)-9-phenylcarbazole
CID 70935948
3,7-bis(7,7-dimethylbenzo[g]fluoren-9-yl)-10-(2,4,6-triphenylphenyl)phenoxazine
CID 126614437
3-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(3,5-diphenylphenyl)carbazole
CID 129311922
3-[9,9-dimethyl-2-(9-phenylcarbazol-3-yl)fluoren-4-yl]-9-(4-phenylphenyl)carbazole
CID 157365486
7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 118188086
N-[4-(13,13-dimethyl-16-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-10-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121445359
9-[4-[4-[4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 138575101
N-[9,9-dimethyl-7-(9-phenylcarbazol-3-yl)fluoren-2-yl]-9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 87412305

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene?
The IUPAC name of 6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene (CID 118668302) is 6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene.
What is the SMILES notation for 6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene?
The canonical SMILES for 6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene is CC1(C)c2cc(-c3ccccc3)ccc2-c2c1cc(-c1ccccc1)c1c2Oc2cc(-c3ccccc3)cc3c4ccccc4n-1c23.
What is the InChIKey of 6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene?
The InChIKey is PTJXTFPHWQOMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NO/c1-45(2)37-25-31(28-14-6-3-7-15-28)22-23-34(37)41-38(45)27-35(30-18-10-5-11-19-30)43-44(41)47-40-26-32(29-16-8-4-9-17-29)24-36-33-20-12-13-21-39(33)46(43)42(36)40/h3-27H,1-2H3.
What are the key properties of 6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene?
6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene has a molecular weight of 601.75 g/mol, XLogP of 12.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3,9,18-triphenyl-15-oxa-1-azaheptacyclo[14.10.1.02,14.05,13.07,12.020,27.021,26]heptacosa-2(14),3,5(13),7(12),8,10,16,18,20(27),21,23,25-dodecaene is sourced from PubChem (CID 118668302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).