N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide

C51H32N4O — CID 167347483

IUPACN-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cc2c(cc1-n1c3cc4ccccc4cc3c3c4ccccc4ccc31)oc1ccccc12)c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C51H32N4O/c52-50(41-23-12-19-32-13-6-8-20-38(32)41)54-51(34-15-2-1-3-16-34)53-31-37-28-42-40-22-10-11-24-47(40)56-48(42)30-45(37)55-44-26-25-33-14-7-9-21-39(33)49(44)43-27-35-17-4-5-18-36(35)29-46(43)55/h1-31,52H/b52-50+,53-31+,54-51+
InChIKeyBSGHHKXAJJCQMM-RMBXIVLMSA-N
MW716.84 g/mol
LogP13.03
Rot. Bonds4

About N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide

N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide (PubChem CID 167347483) has the molecular formula C51H32N4O and a molecular weight of 716.84 g/mol. Its IUPAC name is N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide.

Molecular Properties

Compound NameN-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide
PubChem CID167347483
Molecular FormulaC51H32N4O
Molecular Weight716.84 g/mol
Exact Mass716.26
IUPAC NameN-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cc2c(cc1-n1c3cc4ccccc4cc3c3c4ccccc4ccc31)oc1ccccc12)c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C51H32N4O/c52-50(41-23-12-19-32-13-6-8-20-38(32)41)54-51(34-15-2-1-3-16-34)53-31-37-28-42-40-22-10-11-24-47(40)56-48(42)30-45(37)55-44-26-25-33-14-7-9-21-39(33)49(44)43-27-35-17-4-5-18-36(35)29-46(43)55/h1-31,52H/b52-50+,53-31+,54-51+
InChIKeyBSGHHKXAJJCQMM-RMBXIVLMSA-N
XLogP13.03
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 513.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide with MolForge

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Related Compounds

N-[[9-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)naphtho[1,2-b][1]benzofuran-10-yl]methylidene]-N'-(4-phenylbenzenecarboximidoyl)naphthalene-1-carboximidamide
CID 167347893
12-[2-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167347957
12-[2-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166700403
12-[3-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166699558
12-[4-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166917242
12-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155450442
12-[3-[4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166699684
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-11-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 163581502
12-[3-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 167347382
12-[2-[4,6-di(phenanthren-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166700819
12-[3-[4-dibenzofuran-3-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166699540
12-[2-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166700692

Frequently Asked Questions

What is the IUPAC name of N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide?
The IUPAC name of N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide (CID 167347483) is N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide.
What is the SMILES notation for N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide?
The canonical SMILES for N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide is [H]/N=C(/N=C(/N=C/c1cc2c(cc1-n1c3cc4ccccc4cc3c3c4ccccc4ccc31)oc1ccccc12)c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide?
The InChIKey is BSGHHKXAJJCQMM-RMBXIVLMSA-N. The full InChI is InChI=1S/C51H32N4O/c52-50(41-23-12-19-32-13-6-8-20-38(32)41)54-51(34-15-2-1-3-16-34)53-31-37-28-42-40-22-10-11-24-47(40)56-48(42)30-45(37)55-44-26-25-33-14-7-9-21-39(33)49(44)43-27-35-17-4-5-18-36(35)29-46(43)55/h1-31,52H/b52-50+,53-31+,54-51+.
What are the key properties of N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide?
N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide has a molecular weight of 716.84 g/mol, XLogP of 13.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[3-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)dibenzofuran-2-yl]methylideneamino]-phenylmethylidene]naphthalene-1-carboximidamide is sourced from PubChem (CID 167347483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).