5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine

C99H69N5OS — CID 134404006

IUPAC5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine
SMILESCCC1CC(n2c3ccccc3c3c4c5c(cc32)-c2ccccc2CC5c2ccccc2-4)c2c(oc3c(-c4ccc5c(c4)CCc4ccccc4-c4c(C)c-5cc5c4c4ccccc4n5-c4nc(-c5ccc6ccccc6c5)nc5sc6ccccc6c45)cccc23)N=C1c1ccc(C2C=CC=CC2)cc1
InChIInChI=1S/C99H69N5OS/c1-3-57-53-83(103-81-37-18-15-32-74(81)90-84(103)55-80-68-28-11-10-27-64(68)52-79-72-30-13-14-31-73(72)92(90)88(79)80)91-77-36-21-35-71(95(77)105-98(91)100-94(57)62-44-40-60(41-45-62)58-22-5-4-6-23-58)66-48-49-69-65(51-66)46-43-61-25-9-12-29-70(61)87-56(2)78(69)54-85-89(87)75-33-16-19-38-82(75)104(85)97-93-76-34-17-20-39-86(76)106-99(93)102-96(101-97)67-47-42-59-24-7-8-26-63(59)50-67/h4-22,24-42,44-45,47-51,54-55,57-58,79,83H,3,23,43,46,52-53H2,1-2H3
InChIKeyULMHBYLCFHAKDN-UHFFFAOYSA-N
MW1376.74 g/mol
LogP26.10
Rot. Bonds7

About 5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine

5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine (PubChem CID 134404006) has the molecular formula C99H69N5OS and a molecular weight of 1376.74 g/mol. Its IUPAC name is 5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine.

Molecular Properties

Compound Name5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine
PubChem CID134404006
Molecular FormulaC99H69N5OS
Molecular Weight1376.74 g/mol
Exact Mass1375.52
IUPAC Name5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine
SMILESCCC1CC(n2c3ccccc3c3c4c5c(cc32)-c2ccccc2CC5c2ccccc2-4)c2c(oc3c(-c4ccc5c(c4)CCc4ccccc4-c4c(C)c-5cc5c4c4ccccc4n5-c4nc(-c5ccc6ccccc6c5)nc5sc6ccccc6c45)cccc23)N=C1c1ccc(C2C=CC=CC2)cc1
InChIInChI=1S/C99H69N5OS/c1-3-57-53-83(103-81-37-18-15-32-74(81)90-84(103)55-80-68-28-11-10-27-64(68)52-79-72-30-13-14-31-73(72)92(90)88(79)80)91-77-36-21-35-71(95(77)105-98(91)100-94(57)62-44-40-60(41-45-62)58-22-5-4-6-23-58)66-48-49-69-65(51-66)46-43-61-25-9-12-29-70(61)87-56(2)78(69)54-85-89(87)75-33-16-19-38-82(75)104(85)97-93-76-34-17-20-39-86(76)106-99(93)102-96(101-97)67-47-42-59-24-7-8-26-63(59)50-67/h4-22,24-42,44-45,47-51,54-55,57-58,79,83H,3,23,43,46,52-53H2,1-2H3
InChIKeyULMHBYLCFHAKDN-UHFFFAOYSA-N
XLogP26.10
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001376.74
LogP ≤ 526.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine?
The IUPAC name of 5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine (CID 134404006) is 5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine.
What is the SMILES notation for 5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine?
The canonical SMILES for 5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine is CCC1CC(n2c3ccccc3c3c4c5c(cc32)-c2ccccc2CC5c2ccccc2-4)c2c(oc3c(-c4ccc5c(c4)CCc4ccccc4-c4c(C)c-5cc5c4c4ccccc4n5-c4nc(-c5ccc6ccccc6c5)nc5sc6ccccc6c45)cccc23)N=C1c1ccc(C2C=CC=CC2)cc1.
What is the InChIKey of 5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine?
The InChIKey is ULMHBYLCFHAKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H69N5OS/c1-3-57-53-83(103-81-37-18-15-32-74(81)90-84(103)55-80-68-28-11-10-27-64(68)52-79-72-30-13-14-31-73(72)92(90)88(79)80)91-77-36-21-35-71(95(77)105-98(91)100-94(57)62-44-40-60(41-45-62)58-22-5-4-6-23-58)66-48-49-69-65(51-66)46-43-61-25-9-12-29-70(61)87-56(2)78(69)54-85-89(87)75-33-16-19-38-82(75)104(85)97-93-76-34-17-20-39-86(76)106-99(93)102-96(101-97)67-47-42-59-24-7-8-26-63(59)50-67/h4-22,24-42,44-45,47-51,54-55,57-58,79,83H,3,23,43,46,52-53H2,1-2H3.
What are the key properties of 5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine?
5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine has a molecular weight of 1376.74 g/mol, XLogP of 26.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(19-azaheptacyclo[14.10.1.02,7.08,27.010,15.018,26.020,25]heptacosa-1(27),2,4,6,10,12,14,16,18(26),20,22,24-dodecaen-19-yl)-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-ethyl-9-[27-methyl-24-(2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-24-azahexacyclo[14.10.1.02,7.010,15.017,25.018,23]heptacosa-1(26),2(7),3,5,10,12,14,16(27),17(25),18,20,22-dodecaen-5-yl]-4,5-dihydro-3H-[1]benzofuro[2,3-b]azepine is sourced from PubChem (CID 134404006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).