6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene

C54H58N2 — CID 146581550

IUPAC6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene
SMILESCC1(C)c2cc3c(cc2C(C)(C)C1(C)C)N(c1ccc(-c2ccccc2)cc1)c1cc2c(cc1N3c1ccc(-c3ccccc3)cc1)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C54H58N2/c1-49(2)41-31-45-46(32-42(41)50(3,4)53(49,9)10)56(40-29-25-38(26-30-40)36-21-17-14-18-22-36)48-34-44-43(51(5,6)54(11,12)52(44,7)8)33-47(48)55(45)39-27-23-37(24-28-39)35-19-15-13-16-20-35/h13-34H,1-12H3
InChIKeyPYYNSJCXMGTTIJ-UHFFFAOYSA-N
MW735.07 g/mol
LogP15.46
Rot. Bonds4

About 6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene

6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene (PubChem CID 146581550) has the molecular formula C54H58N2 and a molecular weight of 735.07 g/mol. Its IUPAC name is 6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene.

Molecular Properties

Compound Name6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene
PubChem CID146581550
Molecular FormulaC54H58N2
Molecular Weight735.07 g/mol
Exact Mass734.46
IUPAC Name6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene
SMILESCC1(C)c2cc3c(cc2C(C)(C)C1(C)C)N(c1ccc(-c2ccccc2)cc1)c1cc2c(cc1N3c1ccc(-c3ccccc3)cc1)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C54H58N2/c1-49(2)41-31-45-46(32-42(41)50(3,4)53(49,9)10)56(40-29-25-38(26-30-40)36-21-17-14-18-22-36)48-34-44-43(51(5,6)54(11,12)52(44,7)8)33-47(48)55(45)39-27-23-37(24-28-39)35-19-15-13-16-20-35/h13-34H,1-12H3
InChIKeyPYYNSJCXMGTTIJ-UHFFFAOYSA-N
XLogP15.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.07
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene with MolForge

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Related Compounds

10-[4-[4-(1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazin-10-yl)phenyl]phenyl]-1,1,2,2,3,3-hexamethylcyclopenta[b]phenothiazine
CID 126598912
2,3-dimethyl-5,12-bis(4-phenylphenyl)benzo[b]phenazine;methane
CID 160942260
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528441
2-phenyl-10,10'-bis(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465104
2-(4-dibenzofuran-4-ylphenyl)-6,6,7,7,8,8,12,12,16,16,17,17,18,18-tetradecamethyl-2-azapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene
CID 126598367
6-[4-(1,1,2,2,3,3-hexamethyl-9-phenylcyclopenta[b]carbazol-6-yl)phenyl]-1,1,2,2,3,3-hexamethyl-9-phenylcyclopenta[b]carbazole
CID 126598851
10-(4-methylphenyl)-3,7-diphenylphenoxazine
CID 58556205
2-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenylisoindole-1,3-dione
CID 130395517
9,9-dimethyl-10-[4-[2,6,7-tris(4-phenylphenyl)pyrazino[2,3-b]pyrazin-3-yl]phenyl]acridine
CID 129037640
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528442
9-ethyl-9-phenyl-10-(4-phenylphenyl)acridine
CID 71004140
10-[4-[3-[3-[4-(9,9-diphenylacridin-10-yl)phenyl]phenyl]phenyl]phenyl]-9,9-diphenylacridine
CID 59470076

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene?
The IUPAC name of 6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene (CID 146581550) is 6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene.
What is the SMILES notation for 6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene?
The canonical SMILES for 6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene is CC1(C)c2cc3c(cc2C(C)(C)C1(C)C)N(c1ccc(-c2ccccc2)cc1)c1cc2c(cc1N3c1ccc(-c3ccccc3)cc1)C(C)(C)C(C)(C)C2(C)C.
What is the InChIKey of 6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene?
The InChIKey is PYYNSJCXMGTTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N2/c1-49(2)41-31-45-46(32-42(41)50(3,4)53(49,9)10)56(40-29-25-38(26-30-40)36-21-17-14-18-22-36)48-34-44-43(51(5,6)54(11,12)52(44,7)8)33-47(48)55(45)39-27-23-37(24-28-39)35-19-15-13-16-20-35/h13-34H,1-12H3.
What are the key properties of 6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene?
6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene has a molecular weight of 735.07 g/mol, XLogP of 15.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene is sourced from PubChem (CID 146581550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).