4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline

C60H42N2OS — CID 123390716

IUPAC4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline
SMILESC=CC(=Cc1csc2ccccc12)c1ccc(N(C(=C)C=CC(=C)c2ccccc3ccccc3oc2)c2ccc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)cc2)cc1
InChIInChI=1S/C60H42N2OS/c1-4-42(35-48-39-64-59-24-14-10-18-51(48)59)43-27-31-49(32-28-43)61(41(3)26-25-40(2)46-17-6-5-15-45-16-7-13-23-58(45)63-38-46)50-33-29-44(30-34-50)47-36-54-52-19-8-11-21-56(52)62-57-22-12-9-20-53(57)55(37-47)60(54)62/h4-39H,1-3H2/b15-5-,17-6-,26-25?,42-35?,46-38+
InChIKeySEFREHKFBBAWSA-QKLNCJJPSA-N
MW839.08 g/mol
LogP17.24
Rot. Bonds10

About 4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline

4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline (PubChem CID 123390716) has the molecular formula C60H42N2OS and a molecular weight of 839.08 g/mol. Its IUPAC name is 4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline.

Molecular Properties

Compound Name4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline
PubChem CID123390716
Molecular FormulaC60H42N2OS
Molecular Weight839.08 g/mol
Exact Mass838.30
IUPAC Name4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline
SMILESC=CC(=Cc1csc2ccccc12)c1ccc(N(C(=C)C=CC(=C)c2ccccc3ccccc3oc2)c2ccc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)cc2)cc1
InChIInChI=1S/C60H42N2OS/c1-4-42(35-48-39-64-59-24-14-10-18-51(48)59)43-27-31-49(32-28-43)61(41(3)26-25-40(2)46-17-6-5-15-45-16-7-13-23-58(45)63-38-46)50-33-29-44(30-34-50)47-36-54-52-19-8-11-21-56(52)62-57-22-12-9-20-53(57)55(37-47)60(54)62/h4-39H,1-3H2/b15-5-,17-6-,26-25?,42-35?,46-38+
InChIKeySEFREHKFBBAWSA-QKLNCJJPSA-N
XLogP17.24
TPSA20.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.08
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline?
The IUPAC name of 4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline (CID 123390716) is 4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline.
What is the SMILES notation for 4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline?
The canonical SMILES for 4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline is C=CC(=Cc1csc2ccccc12)c1ccc(N(C(=C)C=CC(=C)c2ccccc3ccccc3oc2)c2ccc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)cc2)cc1.
What is the InChIKey of 4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline?
The InChIKey is SEFREHKFBBAWSA-QKLNCJJPSA-N. The full InChI is InChI=1S/C60H42N2OS/c1-4-42(35-48-39-64-59-24-14-10-18-51(48)59)43-27-31-49(32-28-43)61(41(3)26-25-40(2)46-17-6-5-15-45-16-7-13-23-58(45)63-38-46)50-33-29-44(30-34-50)47-36-54-52-19-8-11-21-56(52)62-57-22-12-9-20-53(57)55(37-47)60(54)62/h4-39H,1-3H2/b15-5-,17-6-,26-25?,42-35?,46-38+.
What are the key properties of 4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline?
4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline has a molecular weight of 839.08 g/mol, XLogP of 17.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(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)-N-[4-[1-(1-benzothiophen-3-yl)buta-1,3-dien-2-yl]phenyl]-N-[5-(1-benzoxonin-3-yl)hexa-1,3,5-trien-2-yl]aniline is sourced from PubChem (CID 123390716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).