4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline

C108H72N4O3 — CID 153299361

IUPAC4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline
SMILESCC#CCOc1ccc2cc(C3(c4ccc(N(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)cc4)c4cc5ccccc5cc4-c4ncccc43)ccc2c1
InChIInChI=1S/C108H72N4O3/c1-4-7-55-113-91-49-31-76-58-85(34-28-79(76)61-91)106(97-25-16-52-109-103(97)94-64-70-19-10-13-22-73(70)67-100(94)106)82-37-43-88(44-38-82)112(89-45-39-83(40-46-89)107(86-35-29-80-62-92(114-56-8-5-2)50-32-77(80)59-86)98-26-17-53-110-104(98)95-65-71-20-11-14-23-74(71)68-101(95)107)90-47-41-84(42-48-90)108(87-36-30-81-63-93(115-57-9-6-3)51-33-78(81)60-87)99-27-18-54-111-105(99)96-66-72-21-12-15-24-75(72)69-102(96)108/h10-54,58-69H,55-57H2,1-3H3
InChIKeyABNDUBXUGDWFGW-UHFFFAOYSA-N
MW1473.79 g/mol
LogP24.56
Rot. Bonds15

About 4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline

4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline (PubChem CID 153299361) has the molecular formula C108H72N4O3 and a molecular weight of 1473.79 g/mol. Its IUPAC name is 4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline.

Molecular Properties

Compound Name4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline
PubChem CID153299361
Molecular FormulaC108H72N4O3
Molecular Weight1473.79 g/mol
Exact Mass1472.56
IUPAC Name4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline
SMILESCC#CCOc1ccc2cc(C3(c4ccc(N(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)cc4)c4cc5ccccc5cc4-c4ncccc43)ccc2c1
InChIInChI=1S/C108H72N4O3/c1-4-7-55-113-91-49-31-76-58-85(34-28-79(76)61-91)106(97-25-16-52-109-103(97)94-64-70-19-10-13-22-73(70)67-100(94)106)82-37-43-88(44-38-82)112(89-45-39-83(40-46-89)107(86-35-29-80-62-92(114-56-8-5-2)50-32-77(80)59-86)98-26-17-53-110-104(98)95-65-71-20-11-14-23-74(71)68-101(95)107)90-47-41-84(42-48-90)108(87-36-30-81-63-93(115-57-9-6-3)51-33-78(81)60-87)99-27-18-54-111-105(99)96-66-72-21-12-15-24-75(72)69-102(96)108/h10-54,58-69H,55-57H2,1-3H3
InChIKeyABNDUBXUGDWFGW-UHFFFAOYSA-N
XLogP24.56
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001473.79
LogP ≤ 524.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline with MolForge

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Related Compounds

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CID 158071499
CID 158789276
CID 158789276
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CID 164819119
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5-[4-[3-Ethoxy-4-[2-ethoxy-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-2-pyridin-2-ylpyridine
CID 102299032
5-[4-[3-Dodecoxy-4-[2-dodecoxy-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-2-pyridin-2-ylpyridine
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Frequently Asked Questions

What is the IUPAC name of 4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline?
The IUPAC name of 4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline (CID 153299361) is 4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline.
What is the SMILES notation for 4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline?
The canonical SMILES for 4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline is CC#CCOc1ccc2cc(C3(c4ccc(N(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cc8ccccc8cc7-c7ncccc76)cc5)cc4)c4cc5ccccc5cc4-c4ncccc43)ccc2c1.
What is the InChIKey of 4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline?
The InChIKey is ABNDUBXUGDWFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H72N4O3/c1-4-7-55-113-91-49-31-76-58-85(34-28-79(76)61-91)106(97-25-16-52-109-103(97)94-64-70-19-10-13-22-73(70)67-100(94)106)82-37-43-88(44-38-82)112(89-45-39-83(40-46-89)107(86-35-29-80-62-92(114-56-8-5-2)50-32-77(80)59-86)98-26-17-53-110-104(98)95-65-71-20-11-14-23-74(71)68-101(95)107)90-47-41-84(42-48-90)108(87-36-30-81-63-93(115-57-9-6-3)51-33-78(81)60-87)99-27-18-54-111-105(99)96-66-72-21-12-15-24-75(72)69-102(96)108/h10-54,58-69H,55-57H2,1-3H3.
What are the key properties of 4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline?
4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline has a molecular weight of 1473.79 g/mol, XLogP of 24.56, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]-N,N-bis[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]aniline is sourced from PubChem (CID 153299361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).