14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene

C70H67NS — CID 164772351

IUPAC14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc2c(-c3c(C(C)C)cc(-c4cc5c6cc7ccccc7cc6n6c7cc8ccccc8cc7c(c4)c56)cc3C(C)C)sc(-c3c(C(C)C)cccc3C(C)C)c2c1
InChIInChI=1S/C70H67NS/c1-38(2)51-23-17-24-52(39(3)4)65(51)48-27-28-55-62(31-48)70(66-53(40(5)6)25-18-26-54(66)41(7)8)72-69(55)67-56(42(9)10)32-49(33-57(67)43(11)12)50-34-60-58-29-44-19-13-15-21-46(44)36-63(58)71-64-37-47-22-16-14-20-45(47)30-59(64)61(35-50)68(60)71/h13-43H,1-12H3
InChIKeyHEVCGUGGRLVFIN-UHFFFAOYSA-N
MW954.38 g/mol
LogP21.77
Rot. Bonds10

About 14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene

14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene (PubChem CID 164772351) has the molecular formula C70H67NS and a molecular weight of 954.38 g/mol. Its IUPAC name is 14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene.

Molecular Properties

Compound Name14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
PubChem CID164772351
Molecular FormulaC70H67NS
Molecular Weight954.38 g/mol
Exact Mass953.50
IUPAC Name14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc2c(-c3c(C(C)C)cc(-c4cc5c6cc7ccccc7cc6n6c7cc8ccccc8cc7c(c4)c56)cc3C(C)C)sc(-c3c(C(C)C)cccc3C(C)C)c2c1
InChIInChI=1S/C70H67NS/c1-38(2)51-23-17-24-52(39(3)4)65(51)48-27-28-55-62(31-48)70(66-53(40(5)6)25-18-26-54(66)41(7)8)72-69(55)67-56(42(9)10)32-49(33-57(67)43(11)12)50-34-60-58-29-44-19-13-15-21-46(44)36-63(58)71-64-37-47-22-16-14-20-45(47)30-59(64)61(35-50)68(60)71/h13-43H,1-12H3
InChIKeyHEVCGUGGRLVFIN-UHFFFAOYSA-N
XLogP21.77
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.38
LogP ≤ 521.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene with MolForge

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Related Compounds

5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809537
6,21-bis[2,6-di(propan-2-yl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
CID 164809426
14-pyren-1-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
CID 164772388
14-(4-methylphenyl)-7,21-di(propan-2-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;14-(2-phenylphenyl)-7,21-di(propan-2-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;14-(3-phenylphenyl)-7,21-di(propan-2-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 159205721
4-(10-naphthalen-2-ylanthracen-9-yl)-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 134252656
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
16-(9-phenylcarbazol-3-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 153449380
16-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 155312222
14-(4,5-dimethyl-2-phenylphenyl)-7,21-di(propan-2-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 155456712
2-dibenzothiophen-3-yl-5-methylbenzo[b]carbazole
CID 126631809
2,18-diazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1(32),3,5,7,9,11,13(34),14,16,19,21,23,25,27,29(33),30-hexadecaene
CID 171595191
3-[2,6-di(propan-2-yl)phenyl]-2,5-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaen-9-ol
CID 135379681

Frequently Asked Questions

What is the IUPAC name of 14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?
The IUPAC name of 14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene (CID 164772351) is 14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene.
What is the SMILES notation for 14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?
The canonical SMILES for 14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene is CC(C)c1cccc(C(C)C)c1-c1ccc2c(-c3c(C(C)C)cc(-c4cc5c6cc7ccccc7cc6n6c7cc8ccccc8cc7c(c4)c56)cc3C(C)C)sc(-c3c(C(C)C)cccc3C(C)C)c2c1.
What is the InChIKey of 14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?
The InChIKey is HEVCGUGGRLVFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H67NS/c1-38(2)51-23-17-24-52(39(3)4)65(51)48-27-28-55-62(31-48)70(66-53(40(5)6)25-18-26-54(66)41(7)8)72-69(55)67-56(42(9)10)32-49(33-57(67)43(11)12)50-34-60-58-29-44-19-13-15-21-46(44)36-63(58)71-64-37-47-22-16-14-20-45(47)30-59(64)61(35-50)68(60)71/h13-43H,1-12H3.
What are the key properties of 14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?
14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene has a molecular weight of 954.38 g/mol, XLogP of 21.77, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[3,5-bis[2,6-di(propan-2-yl)phenyl]-2-benzothiophen-1-yl]-3,5-di(propan-2-yl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene is sourced from PubChem (CID 164772351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).